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 2hgj_1_G DATA FIRST_RESID 1 DATA SEQUENCE MPLDVALKRK YYEEVRPELI RRFGYQNVWE VPRLEKVVIN QGLGEAKEDA DATA SEQUENCE RILEKAAQEL ALITGQKPAV TRAKKSISNF KLRKGMPIGL RVTLRRDRMW DATA SEQUENCE IFLEKLLNVA LPRIRDFRGL NPNSFDGRGN YNLGLREQLI FPEITYDMVD DATA SEQUENCE ALRGMDIAVV TTAETDEEAR ALLELLGFPF RK 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 P HA -0.121 nan 4.420 nan 0.000 0.229 2 P C 1.504 178.821 177.300 0.029 0.000 1.150 2 P CA 0.978 64.098 63.100 0.035 0.000 0.765 2 P CB -0.187 31.529 31.700 0.027 0.000 0.783 3 L N 0.809 122.045 121.223 0.023 0.000 1.933 3 L HA -0.210 4.130 4.340 -0.000 0.000 0.220 3 L C 1.716 178.603 176.870 0.028 0.000 1.078 3 L CA 2.289 57.139 54.840 0.017 0.000 0.773 3 L CB -0.871 41.197 42.059 0.015 0.000 0.890 3 L HN -0.107 nan 8.230 nan 0.000 0.434 4 D N -0.699 119.727 120.400 0.043 0.000 2.264 4 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 4 D C 2.133 178.493 176.300 0.100 0.000 0.966 4 D CA 0.859 54.903 54.000 0.075 0.000 0.864 4 D CB -0.081 40.753 40.800 0.056 0.000 0.933 4 D HN 0.191 nan 8.370 nan 0.000 0.499 5 V N 1.228 121.192 119.914 0.083 0.000 2.215 5 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 5 V C 2.489 178.640 176.094 0.094 0.000 1.047 5 V CA 2.180 64.544 62.300 0.106 0.000 0.999 5 V CB -0.995 30.876 31.823 0.080 0.000 0.635 5 V HN 0.272 nan 8.190 nan 0.000 0.450 6 A N -0.508 122.336 122.820 0.039 0.000 1.917 6 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 6 A C 2.149 179.705 177.584 -0.047 0.000 1.182 6 A CA 2.140 54.172 52.037 -0.008 0.000 0.633 6 A CB -0.660 18.320 19.000 -0.032 0.000 0.819 6 A HN 0.502 nan 8.150 nan 0.000 0.448 7 L N -0.760 120.438 121.223 -0.042 0.000 1.952 7 L HA -0.303 4.037 4.340 -0.000 0.000 0.231 7 L C 2.731 179.557 176.870 -0.073 0.000 1.088 7 L CA 2.156 56.920 54.840 -0.126 0.000 0.802 7 L CB -0.732 41.369 42.059 0.069 0.000 0.903 7 L HN 0.347 nan 8.230 nan 0.000 0.439 8 K N 0.367 120.943 120.400 0.294 0.000 2.074 8 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 8 K C 2.137 178.996 176.600 0.432 0.000 1.048 8 K CA 1.478 58.092 56.287 0.545 0.000 0.926 8 K CB -0.350 32.452 32.500 0.503 0.000 0.713 8 K HN 0.214 nan 8.250 nan 0.000 0.444 9 R N 0.567 121.240 120.500 0.289 0.000 2.168 9 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 9 R C 2.148 178.190 176.300 -0.431 0.000 1.123 9 R CA 2.083 58.263 56.100 0.133 0.000 0.928 9 R CB -0.363 29.973 30.300 0.059 0.000 0.873 9 R HN 0.202 nan 8.270 nan 0.000 0.434 10 K N -0.031 120.193 120.400 -0.293 0.000 2.002 10 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 10 K C 2.238 178.660 176.600 -0.297 0.000 1.048 10 K CA 1.567 57.639 56.287 -0.358 0.000 0.930 10 K CB -1.061 31.248 32.500 -0.320 0.000 0.714 10 K HN 0.275 nan 8.250 nan 0.000 0.438 11 Y N 1.171 121.409 120.300 -0.104 0.000 2.030 11 Y HA -0.325 4.225 4.550 -0.000 0.000 0.272 11 Y C 2.676 178.554 175.900 -0.037 0.000 1.185 11 Y CA 2.142 60.223 58.100 -0.032 0.000 1.120 11 Y CB -1.541 36.952 38.460 0.054 0.000 0.955 11 Y HN 0.316 nan 8.280 nan 0.000 0.495 12 Y N 0.104 120.556 120.300 0.255 0.000 2.163 12 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 12 Y C 1.992 177.934 175.900 0.069 0.000 1.136 12 Y CA 1.141 59.336 58.100 0.159 0.000 1.147 12 Y CB -1.313 37.258 38.460 0.184 0.000 0.987 12 Y HN 0.162 nan 8.280 nan 0.000 0.509 13 E N 0.176 119.648 120.200 -1.213 0.000 2.086 13 E HA -0.294 4.056 4.350 -0.000 0.000 0.205 13 E C 2.262 178.730 176.600 -0.220 0.000 1.027 13 E CA 1.847 57.818 56.400 -0.715 0.000 0.830 13 E CB -0.241 29.030 29.700 -0.714 0.000 0.751 13 E HN 0.632 nan 8.360 nan 0.000 0.456 14 E N 0.832 120.926 120.200 -0.175 0.000 2.051 14 E HA -0.134 4.216 4.350 -0.000 0.000 0.189 14 E C 2.333 178.925 176.600 -0.013 0.000 0.979 14 E CA 1.557 57.911 56.400 -0.076 0.000 0.803 14 E CB -0.244 29.415 29.700 -0.069 0.000 0.761 14 E HN 0.233 nan 8.360 nan 0.000 0.451 15 V N 0.740 120.673 119.914 0.031 0.000 2.278 15 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 15 V C 2.569 178.700 176.094 0.061 0.000 1.062 15 V CA 1.862 64.202 62.300 0.066 0.000 1.038 15 V CB -0.901 30.990 31.823 0.114 0.000 0.646 15 V HN 0.060 nan 8.190 nan 0.000 0.447 16 R N 1.449 122.000 120.500 0.084 0.000 2.249 16 R HA -0.177 4.163 4.340 -0.000 0.000 0.229 16 R C 0.728 177.049 176.300 0.035 0.000 1.104 16 R CA 2.983 59.137 56.100 0.091 0.000 0.876 16 R CB -2.704 27.669 30.300 0.122 0.000 0.871 16 R HN 0.563 nan 8.270 nan 0.000 0.426 17 P HA -0.179 nan 4.420 nan 0.000 0.215 17 P C 1.314 178.587 177.300 -0.045 0.000 1.157 17 P CA 1.198 64.277 63.100 -0.035 0.000 0.868 17 P CB -0.210 31.461 31.700 -0.048 0.000 0.788 18 E N 0.393 120.577 120.200 -0.027 0.000 2.094 18 E HA -0.230 4.120 4.350 -0.000 0.000 0.232 18 E C 1.980 178.562 176.600 -0.029 0.000 1.055 18 E CA 2.024 58.407 56.400 -0.027 0.000 0.923 18 E CB -0.884 28.817 29.700 0.002 0.000 0.815 18 E HN 0.077 nan 8.360 nan 0.000 0.502 19 L N 1.096 122.328 121.223 0.016 0.000 2.056 19 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 19 L C 2.645 179.528 176.870 0.023 0.000 1.078 19 L CA 0.890 55.760 54.840 0.050 0.000 0.749 19 L CB -0.865 41.250 42.059 0.095 0.000 0.901 19 L HN 0.259 nan 8.230 nan 0.000 0.433 20 I N 0.056 120.630 120.570 0.007 0.000 2.576 20 I HA -0.466 3.704 4.170 -0.000 0.000 0.221 20 I C 2.788 178.856 176.117 -0.082 0.000 0.924 20 I CA 2.099 63.387 61.300 -0.019 0.000 1.228 20 I CB -0.463 37.513 38.000 -0.039 0.000 0.939 20 I HN 0.319 nan 8.210 nan 0.000 0.375 21 R N -0.298 120.098 120.500 -0.173 0.000 2.112 21 R HA 0.005 4.345 4.340 -0.000 0.000 0.216 21 R C 2.257 178.338 176.300 -0.365 0.000 1.080 21 R CA 0.484 56.372 56.100 -0.353 0.000 0.996 21 R CB -0.450 29.587 30.300 -0.437 0.000 0.902 21 R HN 0.184 nan 8.270 nan 0.000 0.449 22 R N -0.680 119.671 120.500 -0.249 0.000 2.204 22 R HA -0.202 4.138 4.340 -0.000 0.000 0.253 22 R C 0.376 176.412 176.300 -0.439 0.000 1.172 22 R CA 1.762 57.668 56.100 -0.324 0.000 0.994 22 R CB -0.038 30.113 30.300 -0.249 0.000 0.874 22 R HN 0.276 nan 8.270 nan 0.000 0.462 23 F N -3.112 116.845 119.950 0.012 0.000 2.764 23 F HA 0.262 4.789 4.527 -0.000 0.000 0.342 23 F C 1.963 177.837 175.800 0.124 0.000 0.873 23 F CA 0.220 58.282 58.000 0.102 0.000 1.086 23 F CB -0.636 38.405 39.000 0.068 0.000 0.937 23 F HN 0.026 nan 8.300 nan 0.000 0.623 24 G N -0.536 108.404 108.800 0.233 0.000 2.587 24 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 24 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 24 G C 0.282 175.318 174.900 0.227 0.000 1.240 24 G CA 1.575 46.776 45.100 0.168 0.000 0.794 24 G HN 0.370 nan 8.290 nan 0.000 0.580 25 Y N -0.267 120.037 120.300 0.007 0.000 4.644 25 Y HA -0.232 4.318 4.550 -0.000 0.000 0.241 25 Y C 1.778 177.634 175.900 -0.074 0.000 1.077 25 Y CA 0.919 58.996 58.100 -0.038 0.000 2.080 25 Y CB -1.786 36.674 38.460 0.001 0.000 1.613 25 Y HN 0.523 nan 8.280 nan 0.000 0.686 26 Q N 0.736 120.547 119.800 0.019 0.000 1.937 26 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 26 Q C 0.812 176.598 176.000 -0.357 0.000 0.977 26 Q CA 1.624 57.403 55.803 -0.039 0.000 0.836 26 Q CB 0.151 28.923 28.738 0.057 0.000 0.899 26 Q HN 0.452 nan 8.270 nan 0.000 0.437 27 N N -1.374 116.912 118.700 -0.691 0.000 3.493 27 N HA -0.036 4.704 4.740 -0.000 0.000 0.143 27 N C -0.261 174.481 175.510 -1.279 0.000 1.104 27 N CA 0.642 52.947 53.050 -1.242 0.000 2.174 27 N CB 0.330 37.382 38.487 -2.392 0.000 1.577 27 N HN 0.242 nan 8.380 nan 0.000 0.716 28 V N -0.864 118.697 119.914 -0.589 0.000 0.913 28 V HA -0.362 3.758 4.120 -0.000 0.000 0.043 28 V C 1.611 177.644 176.094 -0.102 0.000 2.373 28 V CA 2.569 64.682 62.300 -0.312 0.000 3.346 28 V CB -1.510 30.161 31.823 -0.253 0.000 1.319 28 V HN 0.547 nan 8.190 nan 0.000 1.043 29 W N 0.904 122.201 121.300 -0.005 0.000 1.525 29 W HA 0.193 4.853 4.660 -0.000 0.000 0.338 29 W C 1.149 177.671 176.519 0.005 0.000 1.606 29 W CA 0.000 57.345 57.345 -0.000 0.000 1.854 29 W CB -0.632 28.830 29.460 0.004 0.000 1.510 29 W HN 0.243 nan 8.180 nan 0.000 0.820 30 E N 1.223 121.618 120.200 0.325 0.000 2.710 30 E HA 0.061 4.411 4.350 -0.000 0.000 0.299 30 E C 0.319 177.028 176.600 0.182 0.000 1.132 30 E CA 0.377 56.885 56.400 0.179 0.000 1.220 30 E CB -0.915 28.857 29.700 0.120 0.000 1.058 30 E HN 0.112 nan 8.360 nan 0.000 0.472 31 V N 2.507 122.510 119.914 0.149 0.000 2.759 31 V HA 0.107 4.227 4.120 -0.000 0.000 0.342 31 V C -1.660 174.486 176.094 0.086 0.000 1.228 31 V CA -0.656 61.714 62.300 0.117 0.000 1.302 31 V CB 0.257 32.128 31.823 0.081 0.000 1.496 31 V HN 0.354 nan 8.190 nan 0.000 0.628 32 P HA 0.604 nan 4.420 nan 0.000 0.285 32 P C -0.277 177.076 177.300 0.087 0.000 1.326 32 P CA 0.160 63.313 63.100 0.088 0.000 0.805 32 P CB 1.623 33.364 31.700 0.068 0.000 2.055 33 R N -2.446 118.100 120.500 0.077 0.000 3.720 33 R HA 0.255 4.595 4.340 -0.000 0.000 0.263 33 R C -2.002 174.349 176.300 0.085 0.000 0.918 33 R CA -0.628 55.520 56.100 0.081 0.000 0.804 33 R CB -1.589 28.752 30.300 0.068 0.000 1.397 33 R HN 0.037 nan 8.270 nan 0.000 0.521 34 L N 0.446 121.741 121.223 0.121 0.000 2.264 34 L HA 0.728 5.068 4.340 -0.000 0.000 0.289 34 L C -0.077 177.016 176.870 0.372 0.000 1.044 34 L CA -0.202 54.788 54.840 0.250 0.000 0.807 34 L CB 1.173 43.498 42.059 0.443 0.000 1.192 34 L HN 0.660 nan 8.230 nan 0.000 0.425 35 E N 3.555 123.930 120.200 0.292 0.000 2.256 35 E HA 0.409 4.759 4.350 -0.000 0.000 0.268 35 E C -0.816 175.898 176.600 0.191 0.000 0.877 35 E CA -0.840 55.758 56.400 0.330 0.000 0.757 35 E CB 1.907 31.688 29.700 0.136 0.000 1.183 35 E HN 0.619 nan 8.360 nan 0.000 0.418 36 K N 0.240 120.786 120.400 0.243 0.000 2.753 36 K HA -0.195 4.125 4.320 -0.000 0.000 0.587 36 K C -1.870 174.636 176.600 -0.157 0.000 2.563 36 K CA 0.976 57.267 56.287 0.007 0.000 1.985 36 K CB -0.923 31.587 32.500 0.017 0.000 2.589 36 K HN 0.172 nan 8.250 nan 0.000 0.348 37 V N 2.307 122.101 119.914 -0.200 0.000 2.675 37 V HA 0.311 4.431 4.120 -0.000 0.000 0.266 37 V C -0.249 175.708 176.094 -0.228 0.000 0.974 37 V CA -0.506 61.647 62.300 -0.246 0.000 0.890 37 V CB 0.986 32.618 31.823 -0.317 0.000 1.055 37 V HN 1.034 nan 8.190 nan 0.000 0.477 38 V N 2.601 122.396 119.914 -0.198 0.000 3.051 38 V HA 0.741 4.861 4.120 -0.000 0.000 0.306 38 V C -0.236 175.731 176.094 -0.213 0.000 1.083 38 V CA -0.086 62.108 62.300 -0.176 0.000 1.104 38 V CB 1.099 32.843 31.823 -0.133 0.000 1.027 38 V HN 0.573 nan 8.190 nan 0.000 0.483 39 I N 2.153 122.615 120.570 -0.180 0.000 2.769 39 I HA 0.575 4.745 4.170 -0.000 0.000 0.298 39 I C -0.327 175.723 176.117 -0.111 0.000 1.128 39 I CA -0.490 60.711 61.300 -0.165 0.000 1.031 39 I CB 1.878 39.771 38.000 -0.179 0.000 1.235 39 I HN 0.920 nan 8.210 nan 0.000 0.423 40 N N 2.953 121.605 118.700 -0.080 0.000 2.331 40 N HA 0.469 5.209 4.740 -0.000 0.000 0.280 40 N C -1.910 173.587 175.510 -0.022 0.000 1.155 40 N CA -0.479 52.542 53.050 -0.047 0.000 0.822 40 N CB 2.493 40.957 38.487 -0.039 0.000 1.619 40 N HN 0.732 nan 8.380 nan 0.000 0.476 41 Q N 0.837 120.628 119.800 -0.016 0.000 2.423 41 Q HA 0.334 4.674 4.340 -0.000 0.000 0.278 41 Q C 0.131 176.129 176.000 -0.003 0.000 1.097 41 Q CA -0.741 55.061 55.803 -0.003 0.000 0.809 41 Q CB 1.407 30.144 28.738 -0.002 0.000 1.391 41 Q HN 0.833 nan 8.270 nan 0.000 0.428 42 G N 3.201 112.002 108.800 0.002 0.000 2.617 42 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.245 42 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.245 42 G C 0.453 175.350 174.900 -0.004 0.000 0.699 42 G CA 0.498 45.598 45.100 -0.000 0.000 1.883 42 G HN 0.673 nan 8.290 nan 0.000 0.565 43 L N -0.119 121.100 121.223 -0.007 0.000 2.621 43 L HA 0.177 4.517 4.340 -0.000 0.000 0.313 43 L C 1.894 178.759 176.870 -0.008 0.000 1.277 43 L CA 1.548 56.383 54.840 -0.009 0.000 0.857 43 L CB 0.148 42.200 42.059 -0.011 0.000 1.093 43 L HN 0.670 nan 8.230 nan 0.000 0.527 44 G N 2.077 110.873 108.800 -0.007 0.000 2.868 44 G HA2 -0.482 3.478 3.960 -0.000 0.000 0.368 44 G HA3 -0.482 3.478 3.960 -0.000 0.000 0.368 44 G C 0.938 175.836 174.900 -0.004 0.000 1.209 44 G CA 0.896 45.992 45.100 -0.006 0.000 1.065 44 G HN 0.894 nan 8.290 nan 0.000 0.679 45 E N 0.613 120.810 120.200 -0.004 0.000 2.301 45 E HA -0.314 4.036 4.350 -0.000 0.000 0.224 45 E C 2.334 178.933 176.600 -0.002 0.000 1.092 45 E CA 1.368 57.766 56.400 -0.003 0.000 0.913 45 E CB -0.493 29.205 29.700 -0.005 0.000 0.776 45 E HN 0.945 nan 8.360 nan 0.000 0.465 46 A N 1.822 124.641 122.820 -0.003 0.000 2.478 46 A HA 0.017 4.337 4.320 -0.000 0.000 0.239 46 A C 0.506 178.089 177.584 -0.002 0.000 1.480 46 A CA 0.175 52.210 52.037 -0.002 0.000 1.308 46 A CB -0.525 18.473 19.000 -0.003 0.000 0.899 46 A HN 0.023 nan 8.150 nan 0.000 0.600 47 K N 0.232 120.631 120.400 -0.001 0.000 2.143 47 K HA 0.427 4.747 4.320 -0.000 0.000 0.272 47 K C 0.128 176.729 176.600 0.001 0.000 1.001 47 K CA 0.128 56.415 56.287 -0.000 0.000 0.915 47 K CB 0.903 33.403 32.500 -0.000 0.000 1.047 47 K HN 0.249 nan 8.250 nan 0.000 0.458 48 E N 1.900 122.100 120.200 0.002 0.000 2.671 48 E HA 0.018 4.368 4.350 -0.000 0.000 0.204 48 E C -0.618 175.984 176.600 0.003 0.000 0.940 48 E CA 0.078 56.480 56.400 0.003 0.000 1.328 48 E CB 0.244 29.946 29.700 0.004 0.000 1.214 48 E HN 0.835 nan 8.360 nan 0.000 0.624 49 D N 0.086 120.487 120.400 0.002 0.000 4.370 49 D HA -0.359 4.281 4.640 -0.000 0.000 0.135 49 D C 1.189 177.491 176.300 0.003 0.000 0.780 49 D CA 2.073 56.074 54.000 0.002 0.000 1.097 49 D CB -1.541 39.261 40.800 0.002 0.000 0.577 49 D HN 0.281 nan 8.370 nan 0.000 0.570 50 A N 1.033 123.855 122.820 0.003 0.000 1.879 50 A HA -0.346 3.974 4.320 -0.000 0.000 0.222 50 A C 1.952 179.539 177.584 0.005 0.000 1.368 50 A CA 4.115 56.155 52.037 0.004 0.000 0.707 50 A CB -0.784 18.219 19.000 0.005 0.000 0.846 50 A HN 0.502 nan 8.150 nan 0.000 0.468 51 R N -0.371 120.133 120.500 0.006 0.000 2.340 51 R HA -0.028 4.312 4.340 -0.000 0.000 0.199 51 R C 1.980 178.283 176.300 0.005 0.000 0.998 51 R CA 1.749 57.853 56.100 0.007 0.000 0.874 51 R CB -1.252 29.052 30.300 0.008 0.000 0.721 51 R HN 0.580 nan 8.270 nan 0.000 0.473 52 I N 0.743 121.315 120.570 0.003 0.000 2.367 52 I HA -0.327 3.843 4.170 -0.000 0.000 0.256 52 I C 1.781 177.897 176.117 -0.001 0.000 1.132 52 I CA 1.009 62.309 61.300 -0.000 0.000 1.397 52 I CB -0.474 37.526 38.000 -0.001 0.000 1.074 52 I HN 0.106 nan 8.210 nan 0.000 0.435 53 L N 0.302 121.526 121.223 0.000 0.000 1.973 53 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 53 L C 2.461 179.331 176.870 0.000 0.000 1.073 53 L CA 1.782 56.622 54.840 -0.000 0.000 0.746 53 L CB -0.882 41.177 42.059 -0.000 0.000 0.891 53 L HN 0.045 nan 8.230 nan 0.000 0.433 54 E N -0.487 119.714 120.200 0.003 0.000 2.160 54 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 54 E C 2.150 178.752 176.600 0.004 0.000 0.991 54 E CA 0.831 57.234 56.400 0.004 0.000 0.810 54 E CB -0.124 29.580 29.700 0.007 0.000 0.742 54 E HN 0.106 nan 8.360 nan 0.000 0.466 55 K N -0.027 120.375 120.400 0.003 0.000 2.103 55 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 55 K C 1.953 178.552 176.600 -0.002 0.000 1.052 55 K CA 1.000 57.288 56.287 0.001 0.000 0.945 55 K CB -0.365 32.134 32.500 -0.002 0.000 0.722 55 K HN 0.149 nan 8.250 nan 0.000 0.443 56 A N 1.282 124.100 122.820 -0.003 0.000 1.948 56 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 56 A C 2.321 179.904 177.584 -0.002 0.000 1.177 56 A CA 2.271 54.306 52.037 -0.005 0.000 0.636 56 A CB -0.636 18.360 19.000 -0.006 0.000 0.815 56 A HN 0.351 nan 8.150 nan 0.000 0.449 57 A N -0.739 122.081 122.820 -0.000 0.000 1.829 57 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 57 A C 2.029 179.617 177.584 0.007 0.000 1.207 57 A CA 1.902 53.940 52.037 0.002 0.000 0.622 57 A CB -1.018 17.985 19.000 0.004 0.000 0.846 57 A HN 0.613 nan 8.150 nan 0.000 0.447 58 Q N -0.189 119.617 119.800 0.009 0.000 2.084 58 Q HA -0.352 3.988 4.340 -0.000 0.000 0.215 58 Q C 2.051 178.060 176.000 0.016 0.000 1.020 58 Q CA 2.608 58.419 55.803 0.014 0.000 0.887 58 Q CB -0.528 28.218 28.738 0.013 0.000 0.975 58 Q HN 0.956 nan 8.270 nan 0.000 0.413 59 E N 0.421 120.627 120.200 0.010 0.000 2.001 59 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 59 E C 1.994 178.608 176.600 0.023 0.000 1.002 59 E CA 1.182 57.589 56.400 0.013 0.000 0.819 59 E CB -0.466 29.233 29.700 -0.000 0.000 0.769 59 E HN 0.149 nan 8.360 nan 0.000 0.454 60 L N 1.265 122.494 121.223 0.010 0.000 2.051 60 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 60 L C 2.621 179.497 176.870 0.010 0.000 1.076 60 L CA 1.865 56.706 54.840 0.001 0.000 0.758 60 L CB -1.812 40.237 42.059 -0.015 0.000 0.890 60 L HN 0.389 nan 8.230 nan 0.000 0.433 61 A N 0.395 123.223 122.820 0.014 0.000 2.021 61 A HA -0.265 4.055 4.320 -0.000 0.000 0.206 61 A C 2.175 179.785 177.584 0.044 0.000 1.210 61 A CA 2.008 54.058 52.037 0.022 0.000 0.733 61 A CB -1.165 17.847 19.000 0.020 0.000 0.839 61 A HN 0.294 nan 8.150 nan 0.000 0.495 62 L N -1.098 120.156 121.223 0.051 0.000 2.189 62 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 62 L C 2.321 179.260 176.870 0.114 0.000 1.097 62 L CA 1.581 56.463 54.840 0.070 0.000 0.764 62 L CB -0.742 41.353 42.059 0.059 0.000 0.900 62 L HN 0.555 nan 8.230 nan 0.000 0.436 63 I N -1.492 119.156 120.570 0.130 0.000 2.142 63 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 63 I C 1.977 178.330 176.117 0.394 0.000 1.078 63 I CA 2.056 63.511 61.300 0.258 0.000 1.343 63 I CB -0.031 38.110 38.000 0.234 0.000 1.046 63 I HN 0.293 nan 8.210 nan 0.000 0.405 64 T N -1.271 113.361 114.554 0.131 0.000 3.412 64 T HA 0.394 4.744 4.350 -0.000 0.000 0.305 64 T C 0.127 174.803 174.700 -0.041 0.000 0.892 64 T CA 0.294 62.394 62.100 0.001 0.000 0.936 64 T CB -0.630 67.895 68.868 -0.571 0.000 1.202 64 T HN 0.631 nan 8.240 nan 0.000 0.621 65 G N 2.213 111.009 108.800 -0.007 0.000 2.859 65 G HA2 0.112 4.072 3.960 -0.000 0.000 0.251 65 G HA3 0.112 4.072 3.960 -0.000 0.000 0.251 65 G C -0.682 174.201 174.900 -0.028 0.000 0.978 65 G CA -0.155 44.937 45.100 -0.014 0.000 1.270 65 G HN 0.641 nan 8.290 nan 0.000 0.601 66 Q N -0.726 119.065 119.800 -0.015 0.000 3.442 66 Q HA 0.178 4.518 4.340 -0.000 0.000 0.146 66 Q C -0.837 175.157 176.000 -0.010 0.000 0.976 66 Q CA -0.315 55.478 55.803 -0.018 0.000 1.262 66 Q CB 0.400 29.118 28.738 -0.033 0.000 1.661 66 Q HN 0.926 nan 8.270 nan 0.000 0.602 67 K N 2.451 122.848 120.400 -0.004 0.000 2.616 67 K HA 0.628 4.948 4.320 -0.000 0.000 0.241 67 K C -2.834 173.765 176.600 -0.002 0.000 0.961 67 K CA -1.842 54.445 56.287 -0.001 0.000 0.942 67 K CB 1.687 34.190 32.500 0.006 0.000 1.153 67 K HN 0.053 nan 8.250 nan 0.000 0.452 68 P HA -0.290 nan 4.420 nan 0.000 0.275 68 P C -0.517 176.782 177.300 -0.001 0.000 1.195 68 P CA 0.789 63.887 63.100 -0.004 0.000 0.779 68 P CB 0.553 32.251 31.700 -0.004 0.000 0.793 69 A N 1.605 124.423 122.820 -0.002 0.000 3.324 69 A HA 0.609 4.929 4.320 -0.000 0.000 0.196 69 A C -0.490 177.094 177.584 -0.000 0.000 1.506 69 A CA 0.103 52.139 52.037 -0.001 0.000 1.687 69 A CB 0.324 19.323 19.000 -0.001 0.000 1.570 69 A HN 0.298 nan 8.150 nan 0.000 0.533 70 V N 0.540 120.454 119.914 -0.000 0.000 2.554 70 V HA 0.489 4.609 4.120 -0.000 0.000 0.258 70 V C -0.082 176.012 176.094 -0.000 0.000 0.919 70 V CA 0.473 62.773 62.300 0.000 0.000 0.910 70 V CB 0.388 32.212 31.823 0.002 0.000 1.100 70 V HN 0.829 nan 8.190 nan 0.000 0.491 71 T N 0.901 115.455 114.554 -0.001 0.000 3.684 71 T HA 0.182 4.532 4.350 -0.000 0.000 0.317 71 T C 1.281 175.980 174.700 -0.002 0.000 0.922 71 T CA -0.243 61.856 62.100 -0.001 0.000 0.999 71 T CB -0.105 68.761 68.868 -0.002 0.000 1.204 71 T HN 0.333 nan 8.240 nan 0.000 0.534 72 R N 1.612 122.111 120.500 -0.002 0.000 2.395 72 R HA 0.336 4.676 4.340 -0.000 0.000 0.203 72 R C 0.568 176.867 176.300 -0.002 0.000 1.076 72 R CA 0.587 56.686 56.100 -0.003 0.000 1.059 72 R CB -0.162 30.136 30.300 -0.002 0.000 0.860 72 R HN 0.363 nan 8.270 nan 0.000 0.476 73 A N 0.079 122.899 122.820 -0.001 0.000 3.005 73 A HA 0.311 4.631 4.320 -0.000 0.000 0.308 73 A C -0.917 176.667 177.584 0.001 0.000 1.173 73 A CA -0.707 51.330 52.037 0.000 0.000 0.796 73 A CB 0.429 19.431 19.000 0.002 0.000 1.325 73 A HN 0.085 nan 8.150 nan 0.000 0.467 74 K N 1.883 122.283 120.400 -0.000 0.000 2.572 74 K HA 0.508 4.828 4.320 -0.000 0.000 0.244 74 K C -0.605 175.995 176.600 0.000 0.000 0.965 74 K CA -0.473 55.814 56.287 0.000 0.000 0.943 74 K CB 0.209 32.709 32.500 -0.001 0.000 1.154 74 K HN 0.484 nan 8.250 nan 0.000 0.447 75 K N 1.519 121.920 120.400 0.002 0.000 3.252 75 K HA -0.119 4.201 4.320 -0.000 0.000 0.263 75 K C -0.636 175.966 176.600 0.004 0.000 1.250 75 K CA 0.485 56.774 56.287 0.003 0.000 0.787 75 K CB -1.802 30.699 32.500 0.001 0.000 1.518 75 K HN 0.827 nan 8.250 nan 0.000 0.534 76 S N 0.095 115.798 115.700 0.005 0.000 3.700 76 S HA -0.198 4.272 4.470 -0.000 0.000 0.833 76 S C 1.075 175.680 174.600 0.008 0.000 1.332 76 S CA 0.922 59.126 58.200 0.007 0.000 0.749 76 S CB 0.138 63.344 63.200 0.010 0.000 0.657 76 S HN 0.500 nan 8.310 nan 0.000 0.344 77 I N 3.526 124.101 120.570 0.009 0.000 3.176 77 I HA 0.086 4.256 4.170 -0.000 0.000 0.275 77 I C 1.050 177.179 176.117 0.019 0.000 1.298 77 I CA 1.823 63.128 61.300 0.010 0.000 1.445 77 I CB -1.121 36.884 38.000 0.010 0.000 1.075 77 I HN 0.821 nan 8.210 nan 0.000 0.482 78 S N 1.405 117.119 115.700 0.022 0.000 2.520 78 S HA -0.317 4.153 4.470 -0.000 0.000 0.629 78 S C 0.190 174.820 174.600 0.050 0.000 3.381 78 S CA 1.310 59.530 58.200 0.033 0.000 3.712 78 S CB -1.207 62.015 63.200 0.036 0.000 0.360 78 S HN 0.781 nan 8.310 nan 0.000 1.727 79 N N 0.937 119.681 118.700 0.073 0.000 2.623 79 N HA 0.486 5.226 4.740 -0.000 0.000 0.256 79 N C 0.109 175.751 175.510 0.220 0.000 1.045 79 N CA -0.130 52.986 53.050 0.110 0.000 0.863 79 N CB 0.845 39.376 38.487 0.073 0.000 1.182 79 N HN 0.751 nan 8.380 nan 0.000 0.523 80 F N 1.466 121.415 119.950 -0.002 0.000 2.604 80 F HA -0.376 4.151 4.527 -0.000 0.000 0.625 80 F C 0.432 176.230 175.800 -0.002 0.000 0.493 80 F CA 2.464 60.463 58.000 -0.002 0.000 0.728 80 F CB -0.382 38.617 39.000 -0.002 0.000 1.616 80 F HN 0.590 nan 8.300 nan 0.000 0.257 81 K N 0.174 120.763 120.400 0.314 0.000 3.012 81 K HA 0.417 4.737 4.320 -0.000 0.000 0.207 81 K C 0.178 176.838 176.600 0.099 0.000 1.130 81 K CA 0.419 56.825 56.287 0.198 0.000 1.021 81 K CB -0.138 32.516 32.500 0.257 0.000 0.736 81 K HN 0.470 nan 8.250 nan 0.000 0.448 82 L N -2.235 119.031 121.223 0.071 0.000 3.360 82 L HA 0.512 4.852 4.340 -0.000 0.000 0.303 82 L C -0.044 176.842 176.870 0.028 0.000 1.218 82 L CA -1.014 53.853 54.840 0.044 0.000 1.059 82 L CB 0.072 42.155 42.059 0.040 0.000 1.468 82 L HN -0.130 nan 8.230 nan 0.000 0.614 83 R N 2.033 122.546 120.500 0.022 0.000 2.861 83 R HA 0.203 4.543 4.340 -0.000 0.000 0.268 83 R C 0.693 176.998 176.300 0.009 0.000 1.027 83 R CA 0.355 56.462 56.100 0.012 0.000 1.163 83 R CB 0.389 30.691 30.300 0.003 0.000 1.060 83 R HN 0.219 nan 8.270 nan 0.000 0.483 84 K N -0.091 120.312 120.400 0.005 0.000 3.860 84 K HA 0.236 4.556 4.320 -0.000 0.000 0.165 84 K C 1.797 178.398 176.600 0.001 0.000 1.146 84 K CA 0.133 56.423 56.287 0.004 0.000 1.673 84 K CB -0.442 32.060 32.500 0.004 0.000 2.306 84 K HN 0.577 nan 8.250 nan 0.000 0.504 85 G N 0.319 109.119 108.800 0.000 0.000 2.425 85 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.213 85 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.213 85 G C 0.813 175.711 174.900 -0.004 0.000 1.201 85 G CA 0.791 45.891 45.100 -0.002 0.000 0.799 85 G HN 0.397 nan 8.290 nan 0.000 0.534 86 M N -0.308 119.289 119.600 -0.004 0.000 3.271 86 M HA -0.030 4.450 4.480 -0.000 0.000 0.274 86 M C -2.530 173.766 176.300 -0.006 0.000 0.476 86 M CA -0.235 55.062 55.300 -0.006 0.000 1.017 86 M CB -0.082 32.513 32.600 -0.008 0.000 3.605 86 M HN 0.111 nan 8.290 nan 0.000 0.341 87 P HA 0.315 nan 4.420 nan 0.000 0.246 87 P C -0.690 176.606 177.300 -0.006 0.000 1.675 87 P CA 0.681 63.778 63.100 -0.005 0.000 0.908 87 P CB -0.498 31.200 31.700 -0.003 0.000 1.890 88 I N -0.007 120.559 120.570 -0.007 0.000 2.602 88 I HA 0.247 4.417 4.170 -0.000 0.000 0.274 88 I C -0.050 176.061 176.117 -0.011 0.000 1.191 88 I CA -0.507 60.788 61.300 -0.008 0.000 1.068 88 I CB 1.934 39.930 38.000 -0.007 0.000 1.274 88 I HN -0.018 nan 8.210 nan 0.000 0.485 89 G N 7.027 115.820 108.800 -0.012 0.000 3.565 89 G HA2 0.382 4.342 3.960 -0.000 0.000 0.346 89 G HA3 0.382 4.342 3.960 -0.000 0.000 0.346 89 G C -0.540 174.349 174.900 -0.018 0.000 1.363 89 G CA -0.220 44.871 45.100 -0.015 0.000 1.134 89 G HN 0.424 nan 8.290 nan 0.000 0.471 90 L N 3.862 125.074 121.223 -0.018 0.000 2.315 90 L HA 0.721 5.061 4.340 -0.000 0.000 0.278 90 L C -0.275 176.578 176.870 -0.028 0.000 1.088 90 L CA -0.428 54.399 54.840 -0.021 0.000 0.899 90 L CB -0.202 41.847 42.059 -0.017 0.000 1.277 90 L HN 0.690 nan 8.230 nan 0.000 0.431 91 R N 3.142 123.621 120.500 -0.036 0.000 2.734 91 R HA 0.697 5.037 4.340 -0.000 0.000 0.271 91 R C -2.134 174.130 176.300 -0.060 0.000 1.021 91 R CA -0.842 55.228 56.100 -0.049 0.000 0.893 91 R CB 1.659 31.931 30.300 -0.047 0.000 1.244 91 R HN 0.022 nan 8.270 nan 0.000 0.464 92 V N 1.716 121.580 119.914 -0.083 0.000 2.419 92 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 92 V C -0.365 175.663 176.094 -0.111 0.000 1.017 92 V CA -0.547 61.693 62.300 -0.100 0.000 0.844 92 V CB 1.930 33.673 31.823 -0.133 0.000 1.011 92 V HN 0.961 nan 8.190 nan 0.000 0.429 93 T N 6.017 120.518 114.554 -0.088 0.000 3.406 93 T HA 0.222 4.572 4.350 -0.000 0.000 0.244 93 T C 0.392 175.039 174.700 -0.088 0.000 0.949 93 T CA -0.205 61.845 62.100 -0.084 0.000 0.926 93 T CB -0.664 68.169 68.868 -0.058 0.000 1.089 93 T HN 0.168 nan 8.240 nan 0.000 0.604 94 L N 1.601 122.753 121.223 -0.118 0.000 2.506 94 L HA 0.225 4.565 4.340 -0.000 0.000 0.281 94 L C 1.347 178.158 176.870 -0.099 0.000 1.228 94 L CA 0.650 55.422 54.840 -0.114 0.000 0.850 94 L CB 0.125 42.079 42.059 -0.176 0.000 1.110 94 L HN 0.185 nan 8.230 nan 0.000 0.496 95 R N 0.687 121.158 120.500 -0.049 0.000 2.541 95 R HA 0.240 4.580 4.340 -0.000 0.000 0.332 95 R C 0.472 176.828 176.300 0.093 0.000 0.951 95 R CA 0.235 56.330 56.100 -0.008 0.000 1.136 95 R CB 0.310 30.610 30.300 0.001 0.000 1.449 95 R HN 0.857 nan 8.270 nan 0.000 0.531 96 R N -2.663 117.928 120.500 0.152 0.000 2.920 96 R HA 0.350 4.690 4.340 -0.000 0.000 0.091 96 R C 0.074 176.729 176.300 0.592 0.000 0.526 96 R CA -0.059 56.296 56.100 0.424 0.000 0.328 96 R CB -0.215 30.221 30.300 0.227 0.000 0.289 96 R HN -0.148 nan 8.270 nan 0.000 0.317 97 D N 0.909 121.545 120.400 0.395 0.000 2.108 97 D HA -0.110 4.530 4.640 -0.000 0.000 0.190 97 D C 1.879 178.380 176.300 0.334 0.000 0.995 97 D CA 2.156 56.390 54.000 0.391 0.000 0.834 97 D CB -0.222 40.687 40.800 0.182 0.000 0.967 97 D HN 0.285 nan 8.370 nan 0.000 0.446 98 R N -0.008 120.611 120.500 0.198 0.000 2.159 98 R HA -0.227 4.113 4.340 -0.000 0.000 0.252 98 R C 2.372 178.780 176.300 0.180 0.000 1.144 98 R CA 1.501 57.700 56.100 0.164 0.000 0.961 98 R CB -0.440 29.915 30.300 0.092 0.000 0.877 98 R HN 0.303 nan 8.270 nan 0.000 0.444 99 M N -0.427 119.232 119.600 0.097 0.000 2.255 99 M HA -0.298 4.182 4.480 -0.000 0.000 0.260 99 M C 2.228 178.455 176.300 -0.122 0.000 1.069 99 M CA 1.901 57.144 55.300 -0.095 0.000 1.089 99 M CB -1.041 31.365 32.600 -0.323 0.000 1.269 99 M HN 0.367 nan 8.290 nan 0.000 0.434 100 W N 0.556 121.887 121.300 0.052 0.000 2.290 100 W HA -0.282 4.378 4.660 -0.000 0.000 0.318 100 W C 2.438 179.031 176.519 0.123 0.000 1.248 100 W CA 1.201 58.583 57.345 0.061 0.000 1.263 100 W CB -0.888 28.577 29.460 0.008 0.000 1.147 100 W HN 0.305 nan 8.180 nan 0.000 0.494 101 I N -0.284 120.453 120.570 0.278 0.000 2.264 101 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 101 I C 2.172 178.352 176.117 0.105 0.000 1.111 101 I CA 1.768 63.182 61.300 0.191 0.000 1.382 101 I CB -1.091 37.004 38.000 0.159 0.000 1.060 101 I HN -0.171 nan 8.210 nan 0.000 0.418 102 F N 0.705 120.643 119.950 -0.019 0.000 2.134 102 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 102 F C 2.310 178.050 175.800 -0.101 0.000 1.097 102 F CA 1.540 59.502 58.000 -0.063 0.000 1.264 102 F CB -0.635 38.305 39.000 -0.099 0.000 1.001 102 F HN 0.117 nan 8.300 nan 0.000 0.479 103 L N 0.552 121.750 121.223 -0.041 0.000 2.089 103 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 103 L C 2.140 178.985 176.870 -0.041 0.000 1.079 103 L CA 2.179 56.944 54.840 -0.124 0.000 0.758 103 L CB -1.205 40.669 42.059 -0.309 0.000 0.891 103 L HN 0.217 nan 8.230 nan 0.000 0.433 104 E N 0.177 120.382 120.200 0.007 0.000 1.999 104 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 104 E C 2.242 178.805 176.600 -0.061 0.000 0.995 104 E CA 1.698 58.109 56.400 0.019 0.000 0.825 104 E CB -0.565 29.197 29.700 0.103 0.000 0.777 104 E HN 0.355 nan 8.360 nan 0.000 0.459 105 K N 0.625 120.942 120.400 -0.138 0.000 2.049 105 K HA -0.235 4.085 4.320 -0.000 0.000 0.219 105 K C 2.232 178.718 176.600 -0.190 0.000 1.056 105 K CA 2.226 58.377 56.287 -0.228 0.000 0.946 105 K CB -0.925 31.276 32.500 -0.499 0.000 0.723 105 K HN 0.324 nan 8.250 nan 0.000 0.453 106 L N 0.602 121.698 121.223 -0.212 0.000 1.937 106 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 106 L C 2.715 179.575 176.870 -0.017 0.000 1.077 106 L CA 0.874 55.672 54.840 -0.070 0.000 0.758 106 L CB -0.880 41.195 42.059 0.026 0.000 0.888 106 L HN 0.220 nan 8.230 nan 0.000 0.433 107 L N 0.550 121.756 121.223 -0.029 0.000 1.980 107 L HA -0.277 4.063 4.340 -0.000 0.000 0.232 107 L C 1.565 178.389 176.870 -0.076 0.000 1.092 107 L CA 2.206 57.017 54.840 -0.049 0.000 0.808 107 L CB -1.092 40.919 42.059 -0.080 0.000 0.908 107 L HN 0.513 nan 8.230 nan 0.000 0.442 108 N N -1.383 117.254 118.700 -0.106 0.000 2.282 108 N HA 0.080 4.820 4.740 -0.000 0.000 0.240 108 N C 0.911 176.379 175.510 -0.070 0.000 1.182 108 N CA 0.626 53.598 53.050 -0.130 0.000 0.874 108 N CB 1.092 39.443 38.487 -0.227 0.000 1.126 108 N HN 0.428 nan 8.380 nan 0.000 0.516 109 V N -3.035 116.854 119.914 -0.041 0.000 3.432 109 V HA 0.597 4.717 4.120 -0.000 0.000 0.298 109 V C 1.063 177.157 176.094 0.001 0.000 1.464 109 V CA 0.525 62.810 62.300 -0.024 0.000 1.046 109 V CB 0.598 32.396 31.823 -0.041 0.000 0.887 109 V HN 0.053 nan 8.190 nan 0.000 0.441 110 A N -0.267 122.567 122.820 0.024 0.000 1.933 110 A HA 0.427 4.747 4.320 -0.000 0.000 0.198 110 A C 1.354 179.048 177.584 0.183 0.000 1.617 110 A CA 0.786 52.874 52.037 0.086 0.000 1.039 110 A CB -0.321 18.724 19.000 0.075 0.000 1.066 110 A HN 0.392 nan 8.150 nan 0.000 0.484 111 L N 0.796 122.126 121.223 0.179 0.000 2.350 111 L HA -0.162 4.178 4.340 -0.000 0.000 0.250 111 L C -1.610 175.521 176.870 0.435 0.000 1.109 111 L CA 2.934 57.966 54.840 0.320 0.000 0.820 111 L CB -1.212 40.981 42.059 0.224 0.000 0.977 111 L HN 0.303 nan 8.230 nan 0.000 0.423 112 P HA 0.129 nan 4.420 nan 0.000 0.274 112 P C -0.205 177.277 177.300 0.303 0.000 1.470 112 P CA -0.068 63.264 63.100 0.387 0.000 1.001 112 P CB 1.232 33.100 31.700 0.281 0.000 1.332 113 R N 3.925 124.661 120.500 0.393 0.000 1.991 113 R HA 0.296 4.636 4.340 -0.000 0.000 0.205 113 R C 0.625 176.760 176.300 -0.275 0.000 1.356 113 R CA 0.569 56.678 56.100 0.016 0.000 1.066 113 R CB -0.912 29.389 30.300 0.002 0.000 0.854 113 R HN 0.422 nan 8.270 nan 0.000 0.487 114 I N 1.152 121.211 120.570 -0.852 0.000 2.460 114 I HA 0.311 4.481 4.170 -0.000 0.000 0.298 114 I C -0.406 175.361 176.117 -0.583 0.000 0.989 114 I CA -0.416 60.504 61.300 -0.633 0.000 1.173 114 I CB 1.198 38.864 38.000 -0.555 0.000 1.338 114 I HN 0.489 nan 8.210 nan 0.000 0.456 115 R N 3.503 123.878 120.500 -0.210 0.000 0.000 115 R HA -0.202 4.138 4.340 -0.000 0.000 0.000 115 R C -0.086 176.258 176.300 0.072 0.000 0.000 115 R CA 0.852 56.922 56.100 -0.051 0.000 0.000 115 R CB -0.726 29.558 30.300 -0.027 0.000 0.000 115 R HN 0.762 nan 8.270 nan 0.000 0.000 116 D N 0.348 120.814 120.400 0.109 0.000 2.434 116 D HA -0.152 4.488 4.640 -0.000 0.000 0.221 116 D C 0.297 176.711 176.300 0.190 0.000 0.982 116 D CA 1.027 55.100 54.000 0.121 0.000 1.002 116 D CB -0.451 40.393 40.800 0.073 0.000 0.854 116 D HN 0.189 nan 8.370 nan 0.000 0.504 117 F N 1.212 121.148 119.950 -0.024 0.000 2.258 117 F HA -0.126 4.401 4.527 -0.000 0.000 0.342 117 F C 1.529 177.293 175.800 -0.059 0.000 1.093 117 F CA 0.279 58.256 58.000 -0.039 0.000 0.882 117 F CB -0.223 38.784 39.000 0.011 0.000 0.852 117 F HN 0.028 nan 8.300 nan 0.000 0.525 118 R N 1.099 121.542 120.500 -0.094 0.000 2.476 118 R HA 0.338 4.678 4.340 -0.000 0.000 0.276 118 R C 0.804 176.780 176.300 -0.541 0.000 0.941 118 R CA 0.088 56.088 56.100 -0.167 0.000 1.088 118 R CB -0.671 29.572 30.300 -0.094 0.000 1.216 118 R HN 0.403 nan 8.270 nan 0.000 0.533 119 G N 1.391 109.630 108.800 -0.934 0.000 2.870 119 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.343 119 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.343 119 G C 0.210 174.391 174.900 -1.198 0.000 0.114 119 G CA 0.652 44.713 45.100 -1.732 0.000 1.244 119 G HN 0.325 nan 8.290 nan 0.000 0.569 120 L N 2.004 122.888 121.223 -0.566 0.000 3.122 120 L HA 0.097 4.437 4.340 -0.000 0.000 0.296 120 L C 1.313 178.137 176.870 -0.076 0.000 1.040 120 L CA 0.084 54.803 54.840 -0.202 0.000 1.164 120 L CB -0.496 41.461 42.059 -0.170 0.000 1.990 120 L HN 0.833 nan 8.230 nan 0.000 0.579 121 N N 2.612 121.247 118.700 -0.108 0.000 2.985 121 N HA -0.123 4.617 4.740 -0.000 0.000 0.303 121 N C -2.306 173.182 175.510 -0.036 0.000 1.067 121 N CA 0.140 53.153 53.050 -0.062 0.000 0.835 121 N CB -1.203 37.266 38.487 -0.031 0.000 0.965 121 N HN 0.271 nan 8.380 nan 0.000 0.616 122 P HA -0.104 nan 4.420 nan 0.000 0.269 122 P C 0.195 177.471 177.300 -0.040 0.000 1.205 122 P CA 0.304 63.380 63.100 -0.039 0.000 0.780 122 P CB 0.294 31.968 31.700 -0.044 0.000 0.858 123 N N -0.367 118.315 118.700 -0.031 0.000 2.666 123 N HA -0.233 4.507 4.740 -0.000 0.000 0.274 123 N C 0.693 176.176 175.510 -0.044 0.000 1.043 123 N CA 0.929 53.960 53.050 -0.031 0.000 0.782 123 N CB -1.926 36.533 38.487 -0.048 0.000 0.912 123 N HN 0.515 nan 8.380 nan 0.000 0.556 124 S N 0.656 116.344 115.700 -0.020 0.000 2.482 124 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 124 S C 1.230 175.799 174.600 -0.051 0.000 1.048 124 S CA 1.414 59.591 58.200 -0.038 0.000 1.158 124 S CB -0.287 62.910 63.200 -0.005 0.000 1.130 124 S HN 0.453 nan 8.310 nan 0.000 0.413 125 F N 1.162 121.025 119.950 -0.144 0.000 2.007 125 F HA 0.188 4.715 4.527 -0.000 0.000 0.294 125 F C 2.025 177.772 175.800 -0.090 0.000 1.351 125 F CA 1.920 59.837 58.000 -0.138 0.000 1.152 125 F CB -0.376 38.585 39.000 -0.064 0.000 0.947 125 F HN 0.535 nan 8.300 nan 0.000 0.504 126 D N -2.831 117.589 120.400 0.034 0.000 3.485 126 D HA -0.039 4.601 4.640 -0.000 0.000 0.178 126 D C -0.051 176.222 176.300 -0.046 0.000 0.530 126 D CA 0.953 54.914 54.000 -0.066 0.000 0.772 126 D CB -1.455 39.239 40.800 -0.177 0.000 1.566 126 D HN 0.625 nan 8.370 nan 0.000 0.517 127 G N 0.453 109.163 108.800 -0.151 0.000 3.405 127 G HA2 0.524 4.484 3.960 -0.000 0.000 0.318 127 G HA3 0.524 4.484 3.960 -0.000 0.000 0.318 127 G C 0.042 175.153 174.900 0.351 0.000 1.597 127 G CA 0.081 45.183 45.100 0.003 0.000 1.022 127 G HN 0.201 nan 8.290 nan 0.000 0.506 128 R N 1.555 122.306 120.500 0.419 0.000 3.353 128 R HA -0.137 4.203 4.340 -0.000 0.000 0.317 128 R C 0.889 177.302 176.300 0.189 0.000 1.110 128 R CA 0.762 57.070 56.100 0.347 0.000 0.797 128 R CB -1.586 28.938 30.300 0.372 0.000 1.513 128 R HN 1.911 nan 8.270 nan 0.000 0.453 129 G N 1.566 110.538 108.800 0.285 0.000 2.020 129 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.237 129 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.237 129 G C 0.665 175.245 174.900 -0.533 0.000 0.652 129 G CA 0.976 46.069 45.100 -0.011 0.000 1.014 129 G HN 0.699 nan 8.290 nan 0.000 0.383 130 N N -0.929 116.715 118.700 -1.760 0.000 2.257 130 N HA 0.229 4.969 4.740 -0.000 0.000 0.200 130 N C 0.460 175.534 175.510 -0.726 0.000 1.163 130 N CA 0.395 52.693 53.050 -1.254 0.000 0.891 130 N CB 0.756 38.559 38.487 -1.140 0.000 1.067 130 N HN 0.669 nan 8.380 nan 0.000 0.497 131 Y N 0.106 119.958 120.300 -0.748 0.000 1.808 131 Y HA 0.152 4.702 4.550 -0.000 0.000 0.281 131 Y C -1.798 174.372 175.900 0.450 0.000 1.576 131 Y CA -0.259 57.884 58.100 0.072 0.000 1.061 131 Y CB 0.048 38.551 38.460 0.072 0.000 4.842 131 Y HN -0.011 nan 8.280 nan 0.000 0.121 132 N N 1.537 119.051 118.700 -1.976 0.000 4.145 132 N HA 0.162 4.902 4.740 -0.000 0.000 0.312 132 N C -1.837 173.219 175.510 -0.757 0.000 2.209 132 N CA 1.029 53.075 53.050 -1.672 0.000 2.838 132 N CB -0.357 37.770 38.487 -0.601 0.000 0.342 132 N HN 1.125 nan 8.380 nan 0.000 0.637 133 L N 0.721 121.656 121.223 -0.479 0.000 4.374 133 L HA 0.344 4.684 4.340 -0.000 0.000 0.257 133 L C 0.773 177.747 176.870 0.174 0.000 1.054 133 L CA 1.032 55.836 54.840 -0.061 0.000 0.948 133 L CB -0.700 41.344 42.059 -0.025 0.000 1.138 133 L HN 1.133 nan 8.230 nan 0.000 0.223 134 G N 1.228 110.106 108.800 0.129 0.000 4.665 134 G HA2 0.230 4.190 3.960 -0.000 0.000 0.219 134 G HA3 0.230 4.190 3.960 -0.000 0.000 0.219 134 G C 0.106 175.050 174.900 0.073 0.000 0.664 134 G CA 0.301 45.492 45.100 0.152 0.000 0.907 134 G HN 0.711 nan 8.290 nan 0.000 0.689 135 L N -0.496 120.729 121.223 0.004 0.000 1.897 135 L HA -0.275 4.065 4.340 -0.000 0.000 0.351 135 L C 1.793 178.670 176.870 0.012 0.000 1.158 135 L CA 1.944 56.745 54.840 -0.066 0.000 1.239 135 L CB -0.109 41.790 42.059 -0.267 0.000 0.660 135 L HN 0.538 nan 8.230 nan 0.000 0.294 136 R N 0.200 120.712 120.500 0.020 0.000 2.062 136 R HA 0.060 4.400 4.340 -0.000 0.000 0.218 136 R C 0.565 176.942 176.300 0.129 0.000 1.161 136 R CA 0.492 56.631 56.100 0.065 0.000 0.994 136 R CB -0.050 30.276 30.300 0.042 0.000 0.888 136 R HN 0.663 nan 8.270 nan 0.000 0.442 137 E N 1.808 122.148 120.200 0.233 0.000 2.447 137 E HA -0.091 4.259 4.350 -0.000 0.000 0.259 137 E C -0.280 176.477 176.600 0.261 0.000 1.196 137 E CA 0.012 56.562 56.400 0.251 0.000 0.995 137 E CB 0.668 30.550 29.700 0.303 0.000 0.974 137 E HN 0.087 nan 8.360 nan 0.000 0.465 138 Q N 1.295 121.136 119.800 0.069 0.000 2.222 138 Q HA 0.202 4.542 4.340 -0.000 0.000 0.211 138 Q C 0.341 176.332 176.000 -0.014 0.000 1.013 138 Q CA -0.421 55.398 55.803 0.026 0.000 0.993 138 Q CB 0.695 29.392 28.738 -0.069 0.000 1.151 138 Q HN 0.666 nan 8.270 nan 0.000 0.544 139 L N 2.327 123.549 121.223 -0.002 0.000 2.653 139 L HA 0.017 4.357 4.340 -0.000 0.000 0.232 139 L C 0.579 177.393 176.870 -0.093 0.000 1.169 139 L CA -0.078 54.762 54.840 -0.000 0.000 0.951 139 L CB -0.014 42.073 42.059 0.047 0.000 1.181 139 L HN 0.789 nan 8.230 nan 0.000 0.460 140 I N -0.028 120.414 120.570 -0.215 0.000 4.856 140 I HA -0.447 3.723 4.170 -0.000 0.000 0.042 140 I C 0.760 176.574 176.117 -0.505 0.000 0.633 140 I CA 2.125 63.151 61.300 -0.457 0.000 0.384 140 I CB -1.776 35.887 38.000 -0.562 0.000 0.422 140 I HN 0.189 nan 8.210 nan 0.000 0.153 141 F N 3.393 123.306 119.950 -0.061 0.000 2.987 141 F HA 0.236 4.763 4.527 -0.000 0.000 0.302 141 F C -1.125 174.656 175.800 -0.032 0.000 1.221 141 F CA -1.268 56.707 58.000 -0.042 0.000 1.307 141 F CB -0.723 38.257 39.000 -0.034 0.000 1.108 141 F HN 0.229 nan 8.300 nan 0.000 0.521 142 P HA -0.137 nan 4.420 nan 0.000 0.222 142 P C 0.182 177.512 177.300 0.050 0.000 1.147 142 P CA 1.589 64.711 63.100 0.036 0.000 0.790 142 P CB 0.622 32.327 31.700 0.008 0.000 0.780 143 E N -1.293 118.956 120.200 0.082 0.000 4.510 143 E HA 0.202 4.552 4.350 -0.000 0.000 0.137 143 E C 0.949 177.637 176.600 0.148 0.000 1.210 143 E CA -0.934 55.519 56.400 0.089 0.000 0.746 143 E CB -0.123 29.616 29.700 0.065 0.000 2.029 143 E HN -0.182 nan 8.360 nan 0.000 0.467 144 I N 2.102 122.739 120.570 0.112 0.000 3.411 144 I HA -0.202 3.968 4.170 -0.000 0.000 0.291 144 I C 1.699 177.966 176.117 0.250 0.000 1.273 144 I CA 1.662 63.043 61.300 0.135 0.000 1.366 144 I CB -0.367 37.673 38.000 0.066 0.000 1.327 144 I HN 0.764 nan 8.210 nan 0.000 0.596 145 T N 1.104 115.823 114.554 0.275 0.000 3.257 145 T HA 0.109 4.459 4.350 -0.000 0.000 0.176 145 T C -0.078 174.681 174.700 0.100 0.000 0.892 145 T CA -0.149 62.209 62.100 0.431 0.000 1.147 145 T CB -0.255 68.960 68.868 0.579 0.000 1.840 145 T HN 0.290 nan 8.240 nan 0.000 0.375 146 Y N 2.601 122.988 120.300 0.144 0.000 2.700 146 Y HA 0.525 5.075 4.550 -0.000 0.000 0.333 146 Y C -1.097 174.830 175.900 0.044 0.000 1.036 146 Y CA -0.922 57.222 58.100 0.073 0.000 1.287 146 Y CB 0.366 38.871 38.460 0.074 0.000 1.132 146 Y HN 0.445 nan 8.280 nan 0.000 0.510 147 D N 4.602 125.064 120.400 0.103 0.000 2.363 147 D HA 0.278 4.918 4.640 -0.000 0.000 0.258 147 D C -0.607 175.713 176.300 0.034 0.000 1.259 147 D CA -0.373 53.672 54.000 0.075 0.000 0.921 147 D CB 0.786 41.615 40.800 0.049 0.000 1.201 147 D HN 0.528 nan 8.370 nan 0.000 0.524 148 M N 1.576 121.214 119.600 0.062 0.000 4.033 148 M HA -0.210 4.270 4.480 -0.000 0.000 0.157 148 M C -0.072 176.229 176.300 0.003 0.000 1.530 148 M CA -0.119 55.203 55.300 0.036 0.000 1.093 148 M CB -0.518 32.089 32.600 0.012 0.000 1.345 148 M HN 0.268 nan 8.290 nan 0.000 0.208 149 V N 2.158 122.102 119.914 0.050 0.000 2.481 149 V HA -0.201 3.919 4.120 -0.000 0.000 0.263 149 V C 0.631 176.686 176.094 -0.064 0.000 1.108 149 V CA 2.969 65.279 62.300 0.016 0.000 1.113 149 V CB -0.195 31.687 31.823 0.098 0.000 0.684 149 V HN 0.867 nan 8.190 nan 0.000 0.467 150 D N -3.137 117.237 120.400 -0.043 0.000 2.937 150 D HA 0.652 5.292 4.640 -0.000 0.000 0.215 150 D C -0.215 176.064 176.300 -0.035 0.000 1.274 150 D CA 0.406 54.376 54.000 -0.051 0.000 0.869 150 D CB 1.890 42.672 40.800 -0.030 0.000 1.675 150 D HN 0.115 nan 8.370 nan 0.000 0.538 151 A N 2.607 125.403 122.820 -0.041 0.000 2.552 151 A HA 0.204 4.524 4.320 -0.000 0.000 0.177 151 A C -0.935 176.633 177.584 -0.028 0.000 1.677 151 A CA -0.123 51.898 52.037 -0.026 0.000 1.096 151 A CB -0.178 18.809 19.000 -0.022 0.000 1.174 151 A HN 0.317 nan 8.150 nan 0.000 0.435 152 L N -0.101 121.097 121.223 -0.041 0.000 2.471 152 L HA 0.664 5.004 4.340 -0.000 0.000 0.263 152 L C 0.254 177.103 176.870 -0.036 0.000 0.985 152 L CA -0.545 54.273 54.840 -0.036 0.000 0.868 152 L CB 1.462 43.492 42.059 -0.047 0.000 1.203 152 L HN 0.361 nan 8.230 nan 0.000 0.429 153 R N 2.455 122.946 120.500 -0.016 0.000 2.450 153 R HA 0.366 4.706 4.340 -0.000 0.000 0.149 153 R C 0.798 177.107 176.300 0.015 0.000 1.895 153 R CA 0.343 56.439 56.100 -0.007 0.000 1.488 153 R CB 0.358 30.654 30.300 -0.006 0.000 1.316 153 R HN 0.636 nan 8.270 nan 0.000 0.474 154 G N 2.331 111.140 108.800 0.016 0.000 2.621 154 G HA2 0.433 4.393 3.960 -0.000 0.000 0.306 154 G HA3 0.433 4.393 3.960 -0.000 0.000 0.306 154 G C -0.807 174.110 174.900 0.029 0.000 0.893 154 G CA -0.348 44.767 45.100 0.025 0.000 1.486 154 G HN 0.133 nan 8.290 nan 0.000 0.477 155 M N 1.780 121.406 119.600 0.044 0.000 2.528 155 M HA 0.635 5.115 4.480 -0.000 0.000 0.321 155 M C -0.738 175.599 176.300 0.062 0.000 1.153 155 M CA -1.022 54.305 55.300 0.045 0.000 0.951 155 M CB 2.593 35.222 32.600 0.049 0.000 1.705 155 M HN 0.164 nan 8.290 nan 0.000 0.451 156 D N 1.004 121.436 120.400 0.053 0.000 2.886 156 D HA 0.522 5.162 4.640 -0.000 0.000 0.216 156 D C -1.880 174.435 176.300 0.024 0.000 1.256 156 D CA -0.343 53.706 54.000 0.080 0.000 0.844 156 D CB 2.343 43.215 40.800 0.120 0.000 1.669 156 D HN 0.752 nan 8.370 nan 0.000 0.513 157 I N 1.077 121.646 120.570 -0.001 0.000 3.100 157 I HA 0.851 5.021 4.170 -0.000 0.000 0.312 157 I C -1.018 174.743 176.117 -0.593 0.000 1.063 157 I CA -0.603 60.587 61.300 -0.184 0.000 1.031 157 I CB 1.698 39.622 38.000 -0.127 0.000 1.243 157 I HN 0.509 nan 8.210 nan 0.000 0.483 158 A N 3.734 126.046 122.820 -0.847 0.000 2.539 158 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 158 A C -1.362 175.777 177.584 -0.741 0.000 1.073 158 A CA -0.439 50.585 52.037 -1.688 0.000 0.700 158 A CB 1.648 20.052 19.000 -0.992 0.000 1.296 158 A HN 0.748 nan 8.150 nan 0.000 0.405 159 V N -0.921 118.719 119.914 -0.458 0.000 2.914 159 V HA 0.887 5.007 4.120 -0.000 0.000 0.314 159 V C -0.781 175.251 176.094 -0.103 0.000 1.084 159 V CA -0.799 61.390 62.300 -0.186 0.000 0.963 159 V CB 1.621 33.384 31.823 -0.100 0.000 1.025 159 V HN 0.806 nan 8.190 nan 0.000 0.432 160 V N 3.493 123.352 119.914 -0.090 0.000 2.328 160 V HA 0.585 4.705 4.120 -0.000 0.000 0.278 160 V C 0.720 176.783 176.094 -0.051 0.000 1.021 160 V CA 0.454 62.710 62.300 -0.073 0.000 0.838 160 V CB 0.947 32.747 31.823 -0.038 0.000 0.999 160 V HN 1.262 nan 8.190 nan 0.000 0.447 161 T N 1.179 115.671 114.554 -0.102 0.000 2.923 161 T HA 0.359 4.709 4.350 -0.000 0.000 0.281 161 T C 0.732 175.411 174.700 -0.035 0.000 0.995 161 T CA -0.061 62.007 62.100 -0.054 0.000 0.985 161 T CB 1.829 70.645 68.868 -0.087 0.000 1.114 161 T HN 0.506 nan 8.240 nan 0.000 0.548 162 T N 0.224 114.778 114.554 0.001 0.000 3.054 162 T HA 0.383 4.733 4.350 -0.000 0.000 0.255 162 T C 1.306 176.019 174.700 0.022 0.000 1.035 162 T CA 0.116 62.225 62.100 0.015 0.000 0.941 162 T CB -0.056 68.834 68.868 0.037 0.000 1.026 162 T HN 0.883 nan 8.240 nan 0.000 0.533 163 A N 2.526 125.352 122.820 0.009 0.000 2.849 163 A HA 0.096 4.416 4.320 -0.000 0.000 0.246 163 A C 1.684 179.278 177.584 0.015 0.000 1.820 163 A CA -0.060 51.988 52.037 0.019 0.000 1.512 163 A CB -0.517 18.488 19.000 0.007 0.000 0.884 163 A HN 0.239 nan 8.150 nan 0.000 0.626 164 E N 0.542 120.759 120.200 0.028 0.000 2.332 164 E HA -0.231 4.119 4.350 -0.000 0.000 0.243 164 E C 0.682 177.312 176.600 0.050 0.000 1.088 164 E CA 2.162 58.584 56.400 0.037 0.000 1.048 164 E CB -1.113 28.616 29.700 0.048 0.000 0.911 164 E HN 0.605 nan 8.360 nan 0.000 0.487 165 T N 1.769 116.355 114.554 0.053 0.000 2.907 165 T HA 0.118 4.468 4.350 -0.000 0.000 0.284 165 T C 0.845 175.581 174.700 0.061 0.000 1.004 165 T CA -0.667 61.469 62.100 0.060 0.000 1.063 165 T CB 1.493 70.392 68.868 0.052 0.000 0.992 165 T HN -0.017 nan 8.240 nan 0.000 0.483 166 D N 1.981 122.429 120.400 0.080 0.000 2.137 166 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 166 D C 1.832 178.164 176.300 0.053 0.000 0.993 166 D CA 1.587 55.639 54.000 0.086 0.000 0.846 166 D CB 0.007 40.871 40.800 0.108 0.000 0.990 166 D HN 0.651 nan 8.370 nan 0.000 0.448 167 E N 0.986 121.207 120.200 0.036 0.000 2.233 167 E HA -0.255 4.095 4.350 -0.000 0.000 0.210 167 E C 1.874 178.488 176.600 0.023 0.000 1.046 167 E CA 1.541 57.952 56.400 0.019 0.000 0.844 167 E CB -0.218 29.484 29.700 0.003 0.000 0.741 167 E HN 0.372 nan 8.360 nan 0.000 0.465 168 E N 0.443 120.662 120.200 0.033 0.000 2.001 168 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 168 E C 2.116 178.740 176.600 0.040 0.000 1.002 168 E CA 1.307 57.731 56.400 0.041 0.000 0.819 168 E CB -0.549 29.180 29.700 0.049 0.000 0.769 168 E HN 0.312 nan 8.360 nan 0.000 0.454 169 A N 1.450 124.289 122.820 0.032 0.000 1.997 169 A HA -0.331 3.989 4.320 -0.000 0.000 0.221 169 A C 2.018 179.619 177.584 0.028 0.000 1.172 169 A CA 2.306 54.354 52.037 0.019 0.000 0.645 169 A CB -0.650 18.342 19.000 -0.014 0.000 0.813 169 A HN 0.143 nan 8.150 nan 0.000 0.454 170 R N 0.274 120.793 120.500 0.031 0.000 2.187 170 R HA -0.015 4.325 4.340 -0.000 0.000 0.215 170 R C 2.152 178.469 176.300 0.028 0.000 1.106 170 R CA 2.597 58.713 56.100 0.026 0.000 0.869 170 R CB -1.515 28.797 30.300 0.020 0.000 0.789 170 R HN 0.449 nan 8.270 nan 0.000 0.447 171 A N 1.234 124.072 122.820 0.030 0.000 1.944 171 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 171 A C 2.083 179.700 177.584 0.054 0.000 1.237 171 A CA 2.323 54.385 52.037 0.041 0.000 0.668 171 A CB -1.312 17.718 19.000 0.051 0.000 0.830 171 A HN 0.596 nan 8.150 nan 0.000 0.471 172 L N -0.855 120.401 121.223 0.056 0.000 1.952 172 L HA -0.193 4.147 4.340 -0.000 0.000 0.236 172 L C 2.117 179.027 176.870 0.066 0.000 1.092 172 L CA 2.742 57.622 54.840 0.067 0.000 0.817 172 L CB -1.130 40.965 42.059 0.060 0.000 0.907 172 L HN 0.360 nan 8.230 nan 0.000 0.438 173 L N 0.100 121.353 121.223 0.050 0.000 2.551 173 L HA -0.086 4.254 4.340 -0.000 0.000 0.228 173 L C 2.432 179.319 176.870 0.028 0.000 1.153 173 L CA 1.414 56.279 54.840 0.042 0.000 0.851 173 L CB -0.902 41.172 42.059 0.025 0.000 0.959 173 L HN 0.733 nan 8.230 nan 0.000 0.451 174 E N 0.327 120.544 120.200 0.029 0.000 2.007 174 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 174 E C 1.867 178.501 176.600 0.057 0.000 1.020 174 E CA 2.151 58.567 56.400 0.026 0.000 0.845 174 E CB -0.612 29.104 29.700 0.026 0.000 0.779 174 E HN 0.562 nan 8.360 nan 0.000 0.466 175 L N 0.682 121.942 121.223 0.061 0.000 2.341 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 175 L C 2.734 179.627 176.870 0.039 0.000 1.115 175 L CA 0.001 54.879 54.840 0.063 0.000 0.820 175 L CB -0.271 41.828 42.059 0.066 0.000 0.944 175 L HN 0.312 nan 8.230 nan 0.000 0.452 176 L N 0.543 121.799 121.223 0.056 0.000 2.013 176 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 176 L C 1.343 178.216 176.870 0.004 0.000 1.073 176 L CA 2.449 57.330 54.840 0.068 0.000 0.753 176 L CB -0.928 41.196 42.059 0.108 0.000 0.890 176 L HN 0.335 nan 8.230 nan 0.000 0.432 177 G N -2.728 106.067 108.800 -0.009 0.000 5.129 177 G HA2 0.254 4.214 3.960 -0.000 0.000 0.253 177 G HA3 0.254 4.214 3.960 -0.000 0.000 0.253 177 G C -0.830 174.063 174.900 -0.011 0.000 0.912 177 G CA -0.153 44.912 45.100 -0.057 0.000 0.729 177 G HN 0.118 nan 8.290 nan 0.000 0.373 178 F N 0.016 119.837 119.950 -0.216 0.000 2.162 178 F HA -0.082 4.445 4.527 -0.000 0.000 0.512 178 F C -2.262 173.351 175.800 -0.312 0.000 1.297 178 F CA -0.161 57.657 58.000 -0.303 0.000 1.636 178 F CB -0.139 38.547 39.000 -0.523 0.000 2.861 178 F HN 0.104 nan 8.300 nan 0.000 0.691 179 P HA 0.191 nan 4.420 nan 0.000 0.268 179 P C 0.262 177.437 177.300 -0.208 0.000 1.329 179 P CA 0.188 63.173 63.100 -0.191 0.000 0.899 179 P CB -0.033 31.619 31.700 -0.080 0.000 1.378 180 F N 0.406 120.019 119.950 -0.563 0.000 1.927 180 F HA -0.307 4.220 4.527 -0.000 0.000 0.178 180 F C 1.510 177.135 175.800 -0.292 0.000 0.999 180 F CA -0.440 57.263 58.000 -0.496 0.000 0.676 180 F CB -0.492 38.327 39.000 -0.303 0.000 0.942 180 F HN 0.076 nan 8.300 nan 0.000 0.743 181 R N 1.788 122.248 120.500 -0.067 0.000 3.067 181 R HA -0.274 4.066 4.340 -0.000 0.000 0.710 181 R C 0.532 176.803 176.300 -0.048 0.000 0.242 181 R CA 1.905 57.965 56.100 -0.067 0.000 2.170 181 R CB -0.087 30.163 30.300 -0.083 0.000 0.665 181 R HN 0.681 nan 8.270 nan 0.000 0.684 182 K N 0.000 120.373 120.400 -0.045 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 182 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543