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 3kno_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.311 177.300 0.018 0.000 1.155 2 P CA 0.000 63.113 63.100 0.022 0.000 0.800 2 P CB 0.000 31.710 31.700 0.017 0.000 0.726 3 L N 0.068 121.304 121.223 0.023 0.000 5.144 3 L HA -0.213 4.127 4.340 -0.000 0.000 0.440 3 L C -0.509 176.349 176.870 -0.019 0.000 1.049 3 L CA 2.401 57.251 54.840 0.016 0.000 1.070 3 L CB -0.681 41.393 42.059 0.024 0.000 1.866 3 L HN 0.669 nan 8.230 nan 0.000 0.743 4 D N -1.062 119.322 120.400 -0.027 0.000 2.966 4 D HA 0.574 5.214 4.640 -0.000 0.000 0.222 4 D C -0.372 175.898 176.300 -0.050 0.000 1.292 4 D CA 0.239 54.203 54.000 -0.059 0.000 0.907 4 D CB 1.657 42.440 40.800 -0.029 0.000 1.621 4 D HN 0.282 nan 8.370 nan 0.000 0.557 5 V N -0.587 119.274 119.914 -0.088 0.000 3.165 5 V HA 0.857 4.977 4.120 -0.000 0.000 0.309 5 V C 1.423 177.482 176.094 -0.058 0.000 1.267 5 V CA -0.054 62.221 62.300 -0.040 0.000 1.067 5 V CB 0.890 32.720 31.823 0.012 0.000 1.082 5 V HN 0.710 nan 8.190 nan 0.000 0.451 6 A N 0.214 123.027 122.820 -0.011 0.000 1.859 6 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 6 A C 1.872 179.440 177.584 -0.026 0.000 1.242 6 A CA 2.764 54.798 52.037 -0.005 0.000 0.661 6 A CB -1.415 17.600 19.000 0.025 0.000 0.842 6 A HN 1.139 nan 8.150 nan 0.000 0.455 7 L N -0.649 120.589 121.223 0.024 0.000 2.270 7 L HA -0.271 4.069 4.340 -0.000 0.000 0.217 7 L C 2.585 179.281 176.870 -0.290 0.000 1.107 7 L CA 1.592 56.470 54.840 0.063 0.000 0.772 7 L CB -0.489 41.783 42.059 0.355 0.000 0.902 7 L HN 0.419 nan 8.230 nan 0.000 0.439 8 K N -0.025 120.090 120.400 -0.476 0.000 1.967 8 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 8 K C 2.222 178.548 176.600 -0.456 0.000 1.044 8 K CA 1.302 57.102 56.287 -0.813 0.000 0.942 8 K CB -0.247 31.931 32.500 -0.537 0.000 0.726 8 K HN 0.285 nan 8.250 nan 0.000 0.440 9 R N 1.291 121.674 120.500 -0.194 0.000 2.082 9 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 9 R C 2.388 178.662 176.300 -0.044 0.000 1.136 9 R CA 1.489 57.556 56.100 -0.055 0.000 0.935 9 R CB -0.356 29.930 30.300 -0.023 0.000 0.842 9 R HN 0.015 nan 8.270 nan 0.000 0.430 10 K N -0.099 120.279 120.400 -0.037 0.000 2.207 10 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 10 K C 1.826 178.438 176.600 0.021 0.000 1.046 10 K CA 1.630 57.920 56.287 0.005 0.000 0.929 10 K CB -0.402 32.117 32.500 0.032 0.000 0.720 10 K HN 0.245 nan 8.250 nan 0.000 0.463 11 Y N -0.806 119.393 120.300 -0.170 0.000 2.153 11 Y HA -0.129 4.421 4.550 -0.000 0.000 0.289 11 Y C 1.606 177.466 175.900 -0.067 0.000 1.119 11 Y CA 1.468 59.465 58.100 -0.172 0.000 1.116 11 Y CB -0.508 37.699 38.460 -0.421 0.000 1.004 11 Y HN 0.134 nan 8.280 nan 0.000 0.501 12 Y N 1.236 121.399 120.300 -0.228 0.000 2.497 12 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 12 Y C 0.286 176.082 175.900 -0.173 0.000 1.137 12 Y CA 0.574 58.523 58.100 -0.253 0.000 1.285 12 Y CB -0.023 38.382 38.460 -0.092 0.000 0.991 12 Y HN 0.266 nan 8.280 nan 0.000 0.556 13 E N 0.405 120.617 120.200 0.021 0.000 2.593 13 E HA 0.280 4.630 4.350 -0.000 0.000 0.232 13 E C -0.200 176.396 176.600 -0.007 0.000 1.026 13 E CA -0.144 56.260 56.400 0.008 0.000 0.772 13 E CB 1.354 31.067 29.700 0.022 0.000 1.310 13 E HN 0.384 nan 8.360 nan 0.000 0.413 14 E N 0.944 121.133 120.200 -0.017 0.000 3.394 14 E HA -0.209 4.141 4.350 -0.000 0.000 0.130 14 E C 0.686 177.279 176.600 -0.011 0.000 0.702 14 E CA 0.810 57.209 56.400 -0.002 0.000 3.027 14 E CB -1.055 28.652 29.700 0.011 0.000 1.226 14 E HN 0.224 nan 8.360 nan 0.000 0.753 15 V N 2.515 122.407 119.914 -0.037 0.000 2.214 15 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 15 V C 2.473 178.495 176.094 -0.120 0.000 1.047 15 V CA 2.360 64.635 62.300 -0.042 0.000 0.998 15 V CB -0.813 31.008 31.823 -0.002 0.000 0.633 15 V HN 0.272 nan 8.190 nan 0.000 0.446 16 R N 0.430 120.728 120.500 -0.336 0.000 2.113 16 R HA -0.163 4.177 4.340 -0.000 0.000 0.244 16 R C 0.285 176.547 176.300 -0.063 0.000 1.142 16 R CA 2.680 58.602 56.100 -0.297 0.000 0.953 16 R CB -1.996 28.123 30.300 -0.301 0.000 0.860 16 R HN 0.515 nan 8.270 nan 0.000 0.438 17 P HA -0.087 nan 4.420 nan 0.000 0.214 17 P C 1.042 178.385 177.300 0.072 0.000 1.162 17 P CA 1.016 64.135 63.100 0.032 0.000 0.871 17 P CB -0.113 31.598 31.700 0.018 0.000 0.783 18 E N 0.777 121.015 120.200 0.063 0.000 2.147 18 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 18 E C 2.104 178.803 176.600 0.165 0.000 1.005 18 E CA 1.380 57.835 56.400 0.092 0.000 0.810 18 E CB -1.381 28.367 29.700 0.079 0.000 0.736 18 E HN 0.188 nan 8.360 nan 0.000 0.460 19 L N -0.026 121.314 121.223 0.195 0.000 2.291 19 L HA -0.056 4.284 4.340 -0.000 0.000 0.214 19 L C 2.293 179.441 176.870 0.464 0.000 1.120 19 L CA 0.685 55.736 54.840 0.353 0.000 0.799 19 L CB -0.356 41.828 42.059 0.209 0.000 0.925 19 L HN 0.224 nan 8.230 nan 0.000 0.446 20 I N -0.999 119.761 120.570 0.317 0.000 2.500 20 I HA -0.169 4.001 4.170 -0.000 0.000 0.252 20 I C 2.789 179.027 176.117 0.203 0.000 1.142 20 I CA 0.528 62.025 61.300 0.328 0.000 1.451 20 I CB -0.430 37.700 38.000 0.217 0.000 1.093 20 I HN 0.241 nan 8.210 nan 0.000 0.430 21 R N 2.338 122.928 120.500 0.149 0.000 2.062 21 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 21 R C 2.280 178.599 176.300 0.032 0.000 1.128 21 R CA 1.540 57.685 56.100 0.074 0.000 0.960 21 R CB -0.315 30.019 30.300 0.056 0.000 0.855 21 R HN 0.297 nan 8.270 nan 0.000 0.432 22 R N -1.007 119.527 120.500 0.057 0.000 2.115 22 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 22 R C 1.770 177.829 176.300 -0.402 0.000 1.111 22 R CA 1.519 57.536 56.100 -0.137 0.000 0.976 22 R CB -0.130 30.115 30.300 -0.092 0.000 0.870 22 R HN 0.225 nan 8.270 nan 0.000 0.445 23 F N -0.825 119.077 119.950 -0.080 0.000 2.727 23 F HA 0.327 4.854 4.527 -0.000 0.000 0.302 23 F C 1.030 176.616 175.800 -0.357 0.000 1.107 23 F CA 0.134 57.978 58.000 -0.259 0.000 1.277 23 F CB 0.529 39.277 39.000 -0.420 0.000 1.079 23 F HN 0.058 nan 8.300 nan 0.000 0.594 24 G N 1.365 110.140 108.800 -0.041 0.000 2.387 24 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.270 24 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.270 24 G C -0.652 174.192 174.900 -0.094 0.000 0.957 24 G CA -0.338 44.739 45.100 -0.039 0.000 1.352 24 G HN 0.238 nan 8.290 nan 0.000 0.457 25 Y N 0.228 120.596 120.300 0.113 0.000 2.354 25 Y HA 0.455 5.005 4.550 -0.000 0.000 0.322 25 Y C 1.556 177.498 175.900 0.071 0.000 1.253 25 Y CA -0.645 57.513 58.100 0.096 0.000 1.272 25 Y CB 0.993 39.513 38.460 0.099 0.000 1.255 25 Y HN 0.396 nan 8.280 nan 0.000 0.500 26 Q N 0.619 120.579 119.800 0.266 0.000 2.050 26 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 26 Q C 1.164 177.241 176.000 0.129 0.000 0.988 26 Q CA 0.764 56.657 55.803 0.151 0.000 0.845 26 Q CB -0.615 28.193 28.738 0.117 0.000 0.917 26 Q HN 0.675 nan 8.270 nan 0.000 0.481 27 N N 1.100 119.876 118.700 0.126 0.000 2.609 27 N HA -0.046 4.694 4.740 -0.000 0.000 0.190 27 N C 1.261 176.832 175.510 0.102 0.000 1.157 27 N CA 0.569 53.669 53.050 0.083 0.000 0.918 27 N CB 0.223 38.766 38.487 0.094 0.000 0.978 27 N HN 0.061 nan 8.380 nan 0.000 0.448 28 V N -0.271 119.731 119.914 0.146 0.000 0.524 28 V HA -0.405 3.715 4.120 -0.000 0.000 0.092 28 V C 1.694 177.972 176.094 0.307 0.000 2.204 28 V CA 2.186 64.593 62.300 0.178 0.000 3.556 28 V CB -1.386 30.516 31.823 0.132 0.000 0.846 28 V HN 0.511 nan 8.190 nan 0.000 0.884 29 W N 0.973 122.254 121.300 -0.031 0.000 2.342 29 W HA -0.237 4.423 4.660 -0.000 0.000 0.297 29 W C 2.456 178.929 176.519 -0.077 0.000 1.213 29 W CA 1.511 58.839 57.345 -0.028 0.000 1.251 29 W CB -0.064 29.394 29.460 -0.004 0.000 1.136 29 W HN 0.723 nan 8.180 nan 0.000 0.526 30 E N 0.856 121.148 120.200 0.154 0.000 2.267 30 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 30 E C 1.114 177.533 176.600 -0.303 0.000 0.998 30 E CA 0.567 56.974 56.400 0.011 0.000 0.830 30 E CB -0.307 29.466 29.700 0.122 0.000 0.751 30 E HN -0.070 nan 8.360 nan 0.000 0.491 31 V N 1.740 121.313 119.914 -0.568 0.000 3.332 31 V HA -0.010 4.110 4.120 -0.000 0.000 0.305 31 V C -2.218 173.567 176.094 -0.514 0.000 1.114 31 V CA -0.906 60.739 62.300 -1.093 0.000 1.194 31 V CB 0.790 32.255 31.823 -0.596 0.000 1.027 31 V HN 0.207 nan 8.190 nan 0.000 0.492 32 P HA 0.389 nan 4.420 nan 0.000 0.279 32 P C -1.470 175.792 177.300 -0.063 0.000 1.318 32 P CA -0.096 62.885 63.100 -0.198 0.000 0.819 32 P CB 0.453 32.036 31.700 -0.195 0.000 0.927 33 R N 2.340 122.794 120.500 -0.077 0.000 2.832 33 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 33 R C -0.293 175.885 176.300 -0.205 0.000 0.996 33 R CA -0.969 55.091 56.100 -0.067 0.000 0.977 33 R CB 0.732 30.998 30.300 -0.057 0.000 1.168 33 R HN 0.321 nan 8.270 nan 0.000 0.482 34 L N 1.991 122.998 121.223 -0.359 0.000 2.410 34 L HA 0.100 4.440 4.340 -0.000 0.000 0.273 34 L C 0.946 177.623 176.870 -0.321 0.000 1.152 34 L CA 0.454 55.040 54.840 -0.423 0.000 0.855 34 L CB 0.610 42.189 42.059 -0.799 0.000 1.129 34 L HN 0.742 nan 8.230 nan 0.000 0.463 35 E N 2.693 122.748 120.200 -0.241 0.000 2.121 35 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 35 E C -0.142 176.358 176.600 -0.166 0.000 0.940 35 E CA 0.252 56.548 56.400 -0.173 0.000 0.884 35 E CB 0.670 30.300 29.700 -0.116 0.000 0.874 35 E HN 0.570 nan 8.360 nan 0.000 0.471 36 K N -0.271 120.043 120.400 -0.144 0.000 2.556 36 K HA 0.526 4.846 4.320 -0.000 0.000 0.274 36 K C -1.432 175.117 176.600 -0.086 0.000 0.966 36 K CA -0.723 55.496 56.287 -0.113 0.000 0.865 36 K CB 2.327 34.787 32.500 -0.067 0.000 1.444 36 K HN -0.128 nan 8.250 nan 0.000 0.433 37 V N 1.885 121.766 119.914 -0.055 0.000 2.447 37 V HA 0.258 4.378 4.120 -0.000 0.000 0.292 37 V C -0.915 175.198 176.094 0.031 0.000 1.021 37 V CA -0.842 61.459 62.300 0.002 0.000 0.850 37 V CB 1.624 33.462 31.823 0.025 0.000 1.005 37 V HN 0.607 nan 8.190 nan 0.000 0.426 38 V N 6.426 126.361 119.914 0.035 0.000 2.247 38 V HA 0.331 4.451 4.120 -0.000 0.000 0.262 38 V C 0.200 176.323 176.094 0.048 0.000 1.096 38 V CA -0.358 61.959 62.300 0.028 0.000 0.895 38 V CB 0.860 32.691 31.823 0.014 0.000 1.141 38 V HN 0.734 nan 8.190 nan 0.000 0.478 39 I N 4.365 124.971 120.570 0.061 0.000 2.588 39 I HA 0.303 4.473 4.170 -0.000 0.000 0.283 39 I C 0.097 176.231 176.117 0.029 0.000 1.119 39 I CA 0.679 62.024 61.300 0.075 0.000 1.419 39 I CB 0.438 38.486 38.000 0.080 0.000 1.394 39 I HN 0.666 nan 8.210 nan 0.000 0.562 40 N N 5.740 124.459 118.700 0.033 0.000 2.329 40 N HA 0.405 5.145 4.740 -0.000 0.000 0.282 40 N C -1.854 173.661 175.510 0.009 0.000 1.198 40 N CA -0.550 52.506 53.050 0.010 0.000 0.790 40 N CB 1.927 40.417 38.487 0.005 0.000 1.579 40 N HN 0.690 nan 8.380 nan 0.000 0.475 41 Q N 0.388 120.185 119.800 -0.005 0.000 2.323 41 Q HA 0.418 4.758 4.340 -0.000 0.000 0.271 41 Q C 0.047 176.034 176.000 -0.022 0.000 1.048 41 Q CA -0.814 54.984 55.803 -0.009 0.000 0.792 41 Q CB 2.154 30.887 28.738 -0.008 0.000 1.280 41 Q HN 0.787 nan 8.270 nan 0.000 0.441 42 G N 2.489 111.271 108.800 -0.030 0.000 3.523 42 G HA2 0.066 4.026 3.960 -0.000 0.000 0.270 42 G HA3 0.066 4.026 3.960 -0.000 0.000 0.270 42 G C 1.118 175.986 174.900 -0.055 0.000 1.134 42 G CA -0.235 44.839 45.100 -0.043 0.000 0.825 42 G HN 0.497 nan 8.290 nan 0.000 0.534 43 L N 1.242 122.438 121.223 -0.044 0.000 2.518 43 L HA -0.388 3.952 4.340 -0.000 0.000 0.226 43 L C 2.611 179.441 176.870 -0.066 0.000 1.142 43 L CA 2.780 57.592 54.840 -0.046 0.000 0.847 43 L CB -1.669 40.369 42.059 -0.034 0.000 0.966 43 L HN 0.797 nan 8.230 nan 0.000 0.440 44 G N -2.010 106.744 108.800 -0.077 0.000 2.284 44 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.247 44 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.247 44 G C 0.359 175.218 174.900 -0.069 0.000 1.012 44 G CA 0.536 45.569 45.100 -0.111 0.000 0.618 44 G HN 0.448 nan 8.290 nan 0.000 0.521 45 E N 0.286 120.461 120.200 -0.043 0.000 2.338 45 E HA 0.598 4.948 4.350 -0.000 0.000 0.272 45 E C 0.752 177.345 176.600 -0.012 0.000 1.029 45 E CA 0.771 57.160 56.400 -0.018 0.000 0.872 45 E CB 1.267 30.958 29.700 -0.014 0.000 1.015 45 E HN 1.345 nan 8.360 nan 0.000 0.417 46 A N 3.051 125.871 122.820 0.001 0.000 2.407 46 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 46 A C 0.671 178.264 177.584 0.013 0.000 2.888 46 A CA -0.346 51.693 52.037 0.003 0.000 1.579 46 A CB -0.248 18.751 19.000 -0.003 0.000 0.161 46 A HN 0.377 nan 8.150 nan 0.000 0.557 47 K N 1.044 121.459 120.400 0.024 0.000 3.045 47 K HA 0.334 4.654 4.320 -0.000 0.000 0.355 47 K C 0.458 177.073 176.600 0.025 0.000 1.033 47 K CA 0.376 56.684 56.287 0.036 0.000 1.253 47 K CB -0.426 32.109 32.500 0.059 0.000 1.198 47 K HN 0.520 nan 8.250 nan 0.000 0.487 48 E N 0.511 120.727 120.200 0.026 0.000 2.292 48 E HA 0.097 4.447 4.350 -0.000 0.000 0.258 48 E C -0.122 176.486 176.600 0.013 0.000 1.115 48 E CA -0.129 56.281 56.400 0.017 0.000 0.929 48 E CB 0.475 30.185 29.700 0.015 0.000 1.161 48 E HN 0.463 nan 8.360 nan 0.000 0.453 49 D N -0.378 120.027 120.400 0.008 0.000 2.876 49 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 49 D C -1.102 175.200 176.300 0.004 0.000 1.014 49 D CA 1.118 55.122 54.000 0.006 0.000 1.012 49 D CB -0.835 39.969 40.800 0.006 0.000 1.080 49 D HN 0.808 nan 8.370 nan 0.000 0.438 50 A N 0.085 122.907 122.820 0.004 0.000 2.819 50 A HA -0.122 4.198 4.320 -0.000 0.000 0.263 50 A C -0.167 177.418 177.584 0.001 0.000 1.288 50 A CA 0.468 52.506 52.037 0.002 0.000 0.712 50 A CB -0.747 18.253 19.000 0.000 0.000 1.167 50 A HN 0.158 nan 8.150 nan 0.000 0.345 51 R N 2.419 122.920 120.500 0.002 0.000 2.891 51 R HA 0.299 4.639 4.340 -0.000 0.000 0.248 51 R C 1.094 177.392 176.300 -0.004 0.000 1.439 51 R CA -0.541 55.558 56.100 -0.000 0.000 1.288 51 R CB -0.281 30.020 30.300 0.002 0.000 1.212 51 R HN 0.670 nan 8.270 nan 0.000 0.605 52 I N 1.025 121.592 120.570 -0.006 0.000 3.228 52 I HA -0.055 4.115 4.170 -0.000 0.000 0.279 52 I C 0.864 176.975 176.117 -0.011 0.000 1.221 52 I CA -0.066 61.229 61.300 -0.008 0.000 1.458 52 I CB -0.303 37.692 38.000 -0.008 0.000 1.105 52 I HN 0.281 nan 8.210 nan 0.000 0.445 53 L N 3.401 124.617 121.223 -0.011 0.000 6.763 53 L HA -0.212 4.128 4.340 -0.000 0.000 0.442 53 L C 1.172 178.032 176.870 -0.017 0.000 1.594 53 L CA 1.025 55.856 54.840 -0.014 0.000 0.600 53 L CB -1.162 40.889 42.059 -0.014 0.000 1.373 53 L HN 0.355 nan 8.230 nan 0.000 0.444 54 E N 0.248 120.437 120.200 -0.018 0.000 2.526 54 E HA 0.062 4.412 4.350 -0.000 0.000 0.208 54 E C 1.563 178.149 176.600 -0.023 0.000 0.997 54 E CA -0.061 56.327 56.400 -0.021 0.000 0.961 54 E CB 0.515 30.204 29.700 -0.019 0.000 1.030 54 E HN 0.492 nan 8.360 nan 0.000 0.483 55 K N 0.938 121.324 120.400 -0.022 0.000 1.973 55 K HA -0.023 4.297 4.320 -0.000 0.000 0.212 55 K C 1.857 178.441 176.600 -0.026 0.000 1.047 55 K CA 1.315 57.588 56.287 -0.024 0.000 0.937 55 K CB -0.111 32.376 32.500 -0.023 0.000 0.721 55 K HN 0.007 nan 8.250 nan 0.000 0.440 56 A N 0.803 123.609 122.820 -0.024 0.000 2.272 56 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 56 A C 1.889 179.455 177.584 -0.031 0.000 1.183 56 A CA 1.567 53.591 52.037 -0.023 0.000 0.719 56 A CB -0.493 18.497 19.000 -0.017 0.000 0.771 56 A HN 0.405 nan 8.150 nan 0.000 0.484 57 A N -0.788 122.012 122.820 -0.032 0.000 2.063 57 A HA 0.190 4.510 4.320 -0.000 0.000 0.211 57 A C 1.909 179.465 177.584 -0.045 0.000 1.177 57 A CA 1.226 53.241 52.037 -0.037 0.000 0.759 57 A CB 0.028 19.010 19.000 -0.030 0.000 0.857 57 A HN 0.606 nan 8.150 nan 0.000 0.468 58 Q N -0.950 118.824 119.800 -0.044 0.000 2.369 58 Q HA 0.222 4.562 4.340 -0.000 0.000 0.254 58 Q C 1.353 177.319 176.000 -0.057 0.000 0.858 58 Q CA 1.000 56.773 55.803 -0.049 0.000 0.961 58 Q CB -0.410 28.305 28.738 -0.038 0.000 1.119 58 Q HN 0.545 nan 8.270 nan 0.000 0.538 59 E N 0.421 120.593 120.200 -0.048 0.000 2.150 59 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 59 E C 1.455 178.014 176.600 -0.069 0.000 0.985 59 E CA 0.903 57.276 56.400 -0.044 0.000 0.814 59 E CB 0.061 29.745 29.700 -0.026 0.000 0.752 59 E HN 0.381 nan 8.360 nan 0.000 0.466 60 L N 0.216 121.392 121.223 -0.078 0.000 2.395 60 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 60 L C 1.922 178.690 176.870 -0.170 0.000 1.130 60 L CA 1.477 56.246 54.840 -0.117 0.000 0.826 60 L CB -0.702 41.306 42.059 -0.085 0.000 0.941 60 L HN 0.142 nan 8.230 nan 0.000 0.451 61 A N -1.061 121.681 122.820 -0.131 0.000 2.169 61 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 61 A C 1.905 179.399 177.584 -0.149 0.000 1.153 61 A CA 0.377 52.333 52.037 -0.135 0.000 0.756 61 A CB -0.048 18.897 19.000 -0.091 0.000 0.813 61 A HN 0.383 nan 8.150 nan 0.000 0.471 62 L N -0.001 121.135 121.223 -0.146 0.000 2.084 62 L HA 0.077 4.417 4.340 -0.000 0.000 0.202 62 L C 1.856 178.597 176.870 -0.215 0.000 1.074 62 L CA 1.291 56.051 54.840 -0.134 0.000 0.757 62 L CB -0.673 41.334 42.059 -0.086 0.000 0.918 62 L HN 0.592 nan 8.230 nan 0.000 0.444 63 I N -3.481 116.901 120.570 -0.313 0.000 3.600 63 I HA 0.095 4.265 4.170 -0.000 0.000 0.300 63 I C 0.918 176.556 176.117 -0.798 0.000 1.284 63 I CA 0.729 61.676 61.300 -0.588 0.000 1.259 63 I CB -0.543 36.950 38.000 -0.845 0.000 1.081 63 I HN 0.283 nan 8.210 nan 0.000 0.465 64 T N -0.165 114.072 114.554 -0.528 0.000 3.822 64 T HA 0.165 4.515 4.350 -0.000 0.000 0.318 64 T C 0.857 175.396 174.700 -0.267 0.000 0.894 64 T CA 0.603 62.391 62.100 -0.519 0.000 1.147 64 T CB -0.577 67.998 68.868 -0.488 0.000 1.088 64 T HN 0.870 nan 8.240 nan 0.000 0.529 65 G N 2.210 110.891 108.800 -0.199 0.000 2.546 65 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.285 65 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.285 65 G C -0.417 174.422 174.900 -0.103 0.000 1.105 65 G CA 0.576 45.604 45.100 -0.120 0.000 1.189 65 G HN 0.789 nan 8.290 nan 0.000 0.534 66 Q N -0.646 119.091 119.800 -0.105 0.000 2.913 66 Q HA 0.085 4.425 4.340 -0.000 0.000 0.208 66 Q C -0.149 175.802 176.000 -0.081 0.000 0.848 66 Q CA -0.787 54.966 55.803 -0.083 0.000 1.227 66 Q CB 0.922 29.608 28.738 -0.087 0.000 1.647 66 Q HN 0.576 nan 8.270 nan 0.000 0.591 67 K N 2.839 123.202 120.400 -0.061 0.000 2.489 67 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 67 K C -2.336 174.232 176.600 -0.053 0.000 1.000 67 K CA -0.657 55.597 56.287 -0.055 0.000 1.012 67 K CB 0.045 32.520 32.500 -0.041 0.000 0.903 67 K HN 0.178 nan 8.250 nan 0.000 0.485 68 P HA 0.222 nan 4.420 nan 0.000 0.289 68 P C -0.986 176.292 177.300 -0.035 0.000 1.300 68 P CA -0.638 62.434 63.100 -0.047 0.000 0.828 68 P CB 1.004 32.672 31.700 -0.052 0.000 1.235 69 A N 0.041 122.843 122.820 -0.031 0.000 2.388 69 A HA 0.503 4.823 4.320 -0.000 0.000 0.280 69 A C 0.022 177.592 177.584 -0.023 0.000 1.377 69 A CA -0.115 51.907 52.037 -0.024 0.000 0.863 69 A CB -0.266 18.721 19.000 -0.021 0.000 1.416 69 A HN 0.379 nan 8.150 nan 0.000 0.517 70 V N -1.633 118.269 119.914 -0.020 0.000 2.724 70 V HA 0.242 4.362 4.120 -0.000 0.000 0.341 70 V C 0.394 176.478 176.094 -0.017 0.000 1.254 70 V CA 0.119 62.408 62.300 -0.019 0.000 1.261 70 V CB -0.993 30.820 31.823 -0.017 0.000 1.445 70 V HN 1.071 nan 8.190 nan 0.000 0.652 71 T N 0.495 115.038 114.554 -0.017 0.000 2.419 71 T HA -0.051 4.299 4.350 -0.000 0.000 0.229 71 T C 0.619 175.309 174.700 -0.016 0.000 1.095 71 T CA 0.494 62.585 62.100 -0.016 0.000 1.402 71 T CB -0.412 68.446 68.868 -0.016 0.000 1.078 71 T HN 0.753 nan 8.240 nan 0.000 0.485 72 R N 2.668 123.160 120.500 -0.013 0.000 2.652 72 R HA 0.588 4.928 4.340 -0.000 0.000 0.272 72 R C 0.872 177.165 176.300 -0.012 0.000 1.162 72 R CA -0.574 55.519 56.100 -0.012 0.000 1.199 72 R CB 0.322 30.616 30.300 -0.009 0.000 1.166 72 R HN 0.769 nan 8.270 nan 0.000 0.597 73 A N 1.281 124.095 122.820 -0.010 0.000 2.491 73 A HA 0.004 4.324 4.320 -0.000 0.000 0.261 73 A C 1.123 178.703 177.584 -0.006 0.000 1.101 73 A CA 0.017 52.049 52.037 -0.009 0.000 0.772 73 A CB 0.146 19.143 19.000 -0.005 0.000 1.043 73 A HN 0.847 nan 8.150 nan 0.000 0.501 74 K N 1.760 122.156 120.400 -0.007 0.000 2.103 74 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 74 K C 1.193 177.791 176.600 -0.003 0.000 1.048 74 K CA 2.237 58.521 56.287 -0.005 0.000 0.930 74 K CB -0.080 32.417 32.500 -0.006 0.000 0.716 74 K HN 0.899 nan 8.250 nan 0.000 0.444 75 K N -1.719 118.680 120.400 -0.001 0.000 2.015 75 K HA 0.272 4.592 4.320 -0.000 0.000 0.300 75 K C -0.986 175.616 176.600 0.004 0.000 0.949 75 K CA -0.566 55.722 56.287 0.001 0.000 0.836 75 K CB 0.891 33.392 32.500 0.002 0.000 3.402 75 K HN -0.044 nan 8.250 nan 0.000 1.179 76 S N 0.356 116.060 115.700 0.007 0.000 2.653 76 S HA 0.500 4.970 4.470 -0.000 0.000 0.268 76 S C -1.047 173.563 174.600 0.017 0.000 1.153 76 S CA -0.942 57.265 58.200 0.012 0.000 1.036 76 S CB 0.635 63.841 63.200 0.010 0.000 1.103 76 S HN 0.411 nan 8.310 nan 0.000 0.466 77 I N 2.758 123.343 120.570 0.025 0.000 2.433 77 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 77 I C 0.736 176.884 176.117 0.052 0.000 1.001 77 I CA -0.506 60.815 61.300 0.035 0.000 1.119 77 I CB 1.926 39.949 38.000 0.038 0.000 1.289 77 I HN 0.830 nan 8.210 nan 0.000 0.438 78 S N 3.616 119.344 115.700 0.046 0.000 2.578 78 S HA 0.114 4.584 4.470 -0.000 0.000 0.231 78 S C 1.166 175.794 174.600 0.048 0.000 0.994 78 S CA -0.019 58.210 58.200 0.048 0.000 0.956 78 S CB -0.158 63.056 63.200 0.025 0.000 0.870 78 S HN 0.645 nan 8.310 nan 0.000 0.494 79 N N 0.782 119.519 118.700 0.062 0.000 2.289 79 N HA 0.070 4.810 4.740 -0.000 0.000 0.184 79 N C -0.357 175.198 175.510 0.075 0.000 1.016 79 N CA 0.911 53.993 53.050 0.053 0.000 0.872 79 N CB 0.013 38.539 38.487 0.065 0.000 0.973 79 N HN 0.391 nan 8.380 nan 0.000 0.433 80 F N 1.145 121.092 119.950 -0.005 0.000 2.659 80 F HA 0.329 4.856 4.527 -0.000 0.000 0.342 80 F C 0.294 176.091 175.800 -0.005 0.000 1.168 80 F CA -1.173 56.824 58.000 -0.005 0.000 1.003 80 F CB 0.542 39.539 39.000 -0.005 0.000 1.267 80 F HN -0.213 nan 8.300 nan 0.000 0.463 81 K N 2.747 123.284 120.400 0.228 0.000 2.568 81 K HA -0.267 4.053 4.320 -0.000 0.000 0.114 81 K C -0.008 176.670 176.600 0.131 0.000 1.294 81 K CA 1.301 57.687 56.287 0.165 0.000 0.777 81 K CB -0.654 31.970 32.500 0.208 0.000 0.475 81 K HN 0.683 nan 8.250 nan 0.000 1.058 82 L N 0.893 122.174 121.223 0.098 0.000 4.444 82 L HA -0.340 4.000 4.340 -0.000 0.000 0.562 82 L C 1.174 178.072 176.870 0.046 0.000 1.220 82 L CA 1.584 56.459 54.840 0.058 0.000 0.529 82 L CB -0.200 41.885 42.059 0.044 0.000 0.517 82 L HN 0.827 nan 8.230 nan 0.000 1.100 83 R N 0.240 120.757 120.500 0.028 0.000 3.960 83 R HA 0.444 4.784 4.340 -0.000 0.000 0.136 83 R C 0.143 176.450 176.300 0.012 0.000 0.728 83 R CA -0.314 55.799 56.100 0.020 0.000 0.486 83 R CB 0.327 30.640 30.300 0.022 0.000 1.444 83 R HN 0.367 nan 8.270 nan 0.000 0.337 84 K N -0.651 119.754 120.400 0.010 0.000 4.289 84 K HA -0.296 4.024 4.320 -0.000 0.000 0.230 84 K C 0.874 177.476 176.600 0.003 0.000 0.717 84 K CA 2.121 58.412 56.287 0.006 0.000 0.703 84 K CB -1.910 30.593 32.500 0.006 0.000 0.779 84 K HN 0.796 nan 8.250 nan 0.000 0.801 85 G N -1.134 107.667 108.800 0.002 0.000 2.916 85 G HA2 0.138 4.098 3.960 -0.000 0.000 0.144 85 G HA3 0.138 4.098 3.960 -0.000 0.000 0.144 85 G C 0.930 175.828 174.900 -0.003 0.000 1.484 85 G CA 0.540 45.639 45.100 -0.001 0.000 0.984 85 G HN 0.357 nan 8.290 nan 0.000 0.720 86 M N 1.114 120.713 119.600 -0.003 0.000 2.270 86 M HA -0.124 4.356 4.480 -0.000 0.000 0.254 86 M C -0.570 175.727 176.300 -0.006 0.000 1.072 86 M CA 2.906 58.203 55.300 -0.005 0.000 1.077 86 M CB -1.164 31.434 32.600 -0.004 0.000 1.288 86 M HN 0.192 nan 8.290 nan 0.000 0.424 87 P HA -0.257 nan 4.420 nan 0.000 0.260 87 P C -0.040 177.254 177.300 -0.010 0.000 0.829 87 P CA 1.628 64.726 63.100 -0.004 0.000 1.087 87 P CB -0.115 31.584 31.700 -0.001 0.000 0.816 88 I N -1.646 118.915 120.570 -0.015 0.000 2.603 88 I HA 0.699 4.869 4.170 -0.000 0.000 0.300 88 I C -0.341 175.761 176.117 -0.025 0.000 1.017 88 I CA -0.207 61.080 61.300 -0.022 0.000 1.098 88 I CB 1.591 39.573 38.000 -0.030 0.000 1.279 88 I HN 0.444 nan 8.210 nan 0.000 0.437 89 G N 7.042 115.827 108.800 -0.025 0.000 2.046 89 G HA2 0.206 4.166 3.960 -0.000 0.000 0.180 89 G HA3 0.206 4.166 3.960 -0.000 0.000 0.180 89 G C -1.883 173.003 174.900 -0.023 0.000 1.990 89 G CA -0.815 44.270 45.100 -0.025 0.000 0.997 89 G HN 0.636 nan 8.290 nan 0.000 0.592 90 L N 3.062 124.271 121.223 -0.024 0.000 2.305 90 L HA 0.838 5.178 4.340 -0.000 0.000 0.284 90 L C 0.212 177.067 176.870 -0.025 0.000 1.013 90 L CA -0.969 53.855 54.840 -0.025 0.000 0.819 90 L CB 1.470 43.513 42.059 -0.027 0.000 1.227 90 L HN 0.538 nan 8.230 nan 0.000 0.417 91 R N 3.816 124.300 120.500 -0.026 0.000 2.698 91 R HA 0.708 5.048 4.340 -0.000 0.000 0.275 91 R C -2.324 173.956 176.300 -0.033 0.000 1.001 91 R CA -0.560 55.525 56.100 -0.025 0.000 0.896 91 R CB 2.368 32.657 30.300 -0.018 0.000 1.218 91 R HN 0.341 nan 8.270 nan 0.000 0.462 92 V N 3.002 122.894 119.914 -0.037 0.000 2.610 92 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 92 V C -1.098 174.973 176.094 -0.039 0.000 1.067 92 V CA -0.296 61.976 62.300 -0.047 0.000 0.894 92 V CB 2.318 34.096 31.823 -0.075 0.000 1.015 92 V HN 0.870 nan 8.190 nan 0.000 0.432 93 T N 8.456 122.991 114.554 -0.031 0.000 2.749 93 T HA 0.524 4.874 4.350 -0.000 0.000 0.295 93 T C -0.178 174.505 174.700 -0.029 0.000 0.936 93 T CA 0.018 62.103 62.100 -0.023 0.000 1.060 93 T CB 0.370 69.225 68.868 -0.022 0.000 0.904 93 T HN 0.529 nan 8.240 nan 0.000 0.500 94 L N 4.833 126.043 121.223 -0.021 0.000 2.265 94 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 94 L C 0.679 177.523 176.870 -0.044 0.000 1.033 94 L CA -0.707 54.120 54.840 -0.023 0.000 0.814 94 L CB 0.791 42.860 42.059 0.017 0.000 1.203 94 L HN 0.368 nan 8.230 nan 0.000 0.423 95 R N 2.826 123.301 120.500 -0.042 0.000 2.732 95 R HA 0.629 4.969 4.340 -0.000 0.000 0.278 95 R C 0.021 176.295 176.300 -0.043 0.000 0.976 95 R CA -0.930 55.135 56.100 -0.059 0.000 0.963 95 R CB 1.988 32.266 30.300 -0.037 0.000 1.150 95 R HN 0.598 nan 8.270 nan 0.000 0.478 96 R N 0.543 121.004 120.500 -0.065 0.000 3.376 96 R HA -0.364 3.976 4.340 -0.000 0.000 0.633 96 R C 0.652 177.049 176.300 0.162 0.000 0.241 96 R CA 1.343 57.473 56.100 0.051 0.000 1.946 96 R CB -1.011 29.359 30.300 0.117 0.000 0.816 96 R HN 0.817 nan 8.270 nan 0.000 0.639 97 D N 0.573 121.168 120.400 0.325 0.000 3.000 97 D HA -0.280 4.360 4.640 -0.000 0.000 0.196 97 D C 1.902 178.336 176.300 0.223 0.000 1.110 97 D CA 2.379 56.570 54.000 0.318 0.000 0.873 97 D CB -0.315 40.582 40.800 0.162 0.000 0.948 97 D HN 0.331 nan 8.370 nan 0.000 0.496 98 R N 0.430 121.000 120.500 0.116 0.000 2.103 98 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 98 R C 2.360 178.720 176.300 0.100 0.000 1.142 98 R CA 0.982 57.129 56.100 0.078 0.000 0.960 98 R CB -1.122 29.192 30.300 0.023 0.000 0.858 98 R HN 0.494 nan 8.270 nan 0.000 0.439 99 M N -0.289 119.333 119.600 0.037 0.000 2.115 99 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 99 M C 1.851 178.135 176.300 -0.026 0.000 1.071 99 M CA 2.066 57.335 55.300 -0.052 0.000 1.100 99 M CB -0.482 31.944 32.600 -0.290 0.000 1.292 99 M HN 0.075 nan 8.290 nan 0.000 0.415 100 W N 0.785 122.085 121.300 -0.000 0.000 2.315 100 W HA -0.250 4.410 4.660 -0.000 0.000 0.323 100 W C 2.442 178.973 176.519 0.020 0.000 1.233 100 W CA 1.136 58.467 57.345 -0.023 0.000 1.267 100 W CB -0.901 28.524 29.460 -0.057 0.000 1.160 100 W HN 0.326 nan 8.180 nan 0.000 0.474 101 I N 0.256 121.008 120.570 0.302 0.000 2.399 101 I HA -0.319 3.851 4.170 -0.000 0.000 0.254 101 I C 1.968 178.221 176.117 0.226 0.000 1.146 101 I CA 1.841 63.264 61.300 0.205 0.000 1.412 101 I CB -0.986 37.105 38.000 0.152 0.000 1.076 101 I HN 0.154 nan 8.210 nan 0.000 0.432 102 F N 1.022 120.993 119.950 0.036 0.000 2.074 102 F HA -0.167 4.360 4.527 -0.000 0.000 0.290 102 F C 2.360 178.179 175.800 0.032 0.000 1.118 102 F CA 1.040 59.036 58.000 -0.006 0.000 1.199 102 F CB -0.241 38.727 39.000 -0.053 0.000 1.012 102 F HN -0.097 nan 8.300 nan 0.000 0.472 103 L N 0.811 121.841 121.223 -0.321 0.000 2.089 103 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 103 L C 2.397 179.179 176.870 -0.147 0.000 1.079 103 L CA 1.937 56.532 54.840 -0.409 0.000 0.758 103 L CB -0.971 40.981 42.059 -0.177 0.000 0.891 103 L HN 0.413 nan 8.230 nan 0.000 0.433 104 E N 0.927 121.136 120.200 0.015 0.000 2.021 104 E HA -0.292 4.058 4.350 -0.000 0.000 0.200 104 E C 2.141 178.765 176.600 0.040 0.000 1.015 104 E CA 1.859 58.295 56.400 0.061 0.000 0.824 104 E CB -0.012 29.751 29.700 0.106 0.000 0.762 104 E HN 0.349 nan 8.360 nan 0.000 0.454 105 K N -0.080 120.376 120.400 0.092 0.000 2.209 105 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 105 K C 2.220 178.902 176.600 0.137 0.000 1.048 105 K CA 0.971 57.340 56.287 0.137 0.000 0.940 105 K CB -0.179 32.455 32.500 0.222 0.000 0.729 105 K HN 0.189 nan 8.250 nan 0.000 0.451 106 L N 1.091 122.323 121.223 0.016 0.000 2.005 106 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 106 L C 1.850 178.655 176.870 -0.109 0.000 1.072 106 L CA 1.576 56.381 54.840 -0.058 0.000 0.744 106 L CB -0.240 41.518 42.059 -0.502 0.000 0.895 106 L HN 0.089 nan 8.230 nan 0.000 0.433 107 L N -0.535 120.592 121.223 -0.160 0.000 2.109 107 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 107 L C 2.133 178.936 176.870 -0.111 0.000 1.086 107 L CA 1.193 55.934 54.840 -0.166 0.000 0.760 107 L CB -0.647 41.328 42.059 -0.139 0.000 0.910 107 L HN 0.352 nan 8.230 nan 0.000 0.437 108 N N -1.044 117.622 118.700 -0.056 0.000 2.207 108 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 108 N C 1.463 176.949 175.510 -0.040 0.000 1.020 108 N CA 1.058 54.083 53.050 -0.041 0.000 0.858 108 N CB 0.317 38.801 38.487 -0.005 0.000 0.991 108 N HN 0.035 nan 8.380 nan 0.000 0.427 109 V N -1.139 118.773 119.914 -0.003 0.000 3.431 109 V HA 0.379 4.499 4.120 -0.000 0.000 0.255 109 V C 1.510 177.600 176.094 -0.007 0.000 1.403 109 V CA 0.614 62.916 62.300 0.003 0.000 1.101 109 V CB -0.053 31.802 31.823 0.053 0.000 0.891 109 V HN 0.201 nan 8.190 nan 0.000 0.446 110 A N 0.996 123.828 122.820 0.020 0.000 1.881 110 A HA -0.058 4.262 4.320 -0.000 0.000 0.208 110 A C 2.038 179.544 177.584 -0.129 0.000 1.264 110 A CA 1.755 53.729 52.037 -0.104 0.000 0.629 110 A CB -0.936 18.028 19.000 -0.060 0.000 0.906 110 A HN 0.305 nan 8.150 nan 0.000 0.476 111 L N -0.044 121.132 121.223 -0.080 0.000 2.077 111 L HA -0.277 4.063 4.340 -0.000 0.000 0.231 111 L C -0.190 176.635 176.870 -0.075 0.000 1.100 111 L CA 2.610 57.500 54.840 0.083 0.000 0.819 111 L CB -1.886 40.263 42.059 0.149 0.000 0.913 111 L HN 0.290 nan 8.230 nan 0.000 0.446 112 P HA -0.203 nan 4.420 nan 0.000 0.220 112 P C 0.706 177.900 177.300 -0.177 0.000 1.155 112 P CA 1.492 64.399 63.100 -0.322 0.000 0.880 112 P CB 0.010 31.586 31.700 -0.206 0.000 0.790 113 R N -0.098 120.350 120.500 -0.086 0.000 3.752 113 R HA 0.310 4.650 4.340 -0.000 0.000 0.291 113 R C 0.166 176.465 176.300 -0.002 0.000 1.433 113 R CA -0.664 55.413 56.100 -0.038 0.000 1.518 113 R CB -1.210 29.070 30.300 -0.034 0.000 1.413 113 R HN 0.267 nan 8.270 nan 0.000 0.676 114 I N 0.365 120.975 120.570 0.066 0.000 3.156 114 I HA 0.156 4.326 4.170 -0.000 0.000 0.306 114 I C 1.935 178.083 176.117 0.052 0.000 1.048 114 I CA -0.573 60.768 61.300 0.067 0.000 1.207 114 I CB 0.728 38.808 38.000 0.133 0.000 1.456 114 I HN 0.171 nan 8.210 nan 0.000 0.616 115 R N 0.557 121.076 120.500 0.033 0.000 2.211 115 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 115 R C 0.095 176.417 176.300 0.037 0.000 1.144 115 R CA 1.714 57.831 56.100 0.029 0.000 0.992 115 R CB -0.082 30.229 30.300 0.019 0.000 0.869 115 R HN 0.684 nan 8.270 nan 0.000 0.462 116 D N -3.202 117.234 120.400 0.060 0.000 2.714 116 D HA 0.155 4.795 4.640 -0.000 0.000 0.136 116 D C -0.870 175.539 176.300 0.183 0.000 1.483 116 D CA 0.081 54.129 54.000 0.080 0.000 1.530 116 D CB 0.340 41.169 40.800 0.049 0.000 1.795 116 D HN -0.081 nan 8.370 nan 0.000 0.226 117 F N 0.682 120.617 119.950 -0.025 0.000 2.133 117 F HA -0.215 4.312 4.527 -0.000 0.000 0.502 117 F C -0.398 175.392 175.800 -0.017 0.000 1.268 117 F CA 0.370 58.354 58.000 -0.028 0.000 1.610 117 F CB 0.035 39.009 39.000 -0.044 0.000 2.584 117 F HN 0.228 nan 8.300 nan 0.000 0.723 118 R N 2.629 123.328 120.500 0.331 0.000 2.452 118 R HA 0.533 4.873 4.340 -0.000 0.000 0.345 118 R C 0.597 177.032 176.300 0.225 0.000 0.798 118 R CA -0.031 56.242 56.100 0.289 0.000 1.050 118 R CB 0.965 31.331 30.300 0.111 0.000 1.726 118 R HN 1.349 nan 8.270 nan 0.000 0.510 119 G N 0.853 109.730 108.800 0.128 0.000 2.553 119 G HA2 0.227 4.187 3.960 -0.000 0.000 0.106 119 G HA3 0.227 4.187 3.960 -0.000 0.000 0.106 119 G C -1.747 173.061 174.900 -0.152 0.000 1.126 119 G CA -0.752 44.432 45.100 0.140 0.000 1.075 119 G HN -0.012 nan 8.290 nan 0.000 0.472 120 L N 0.897 122.139 121.223 0.032 0.000 3.679 120 L HA 0.219 4.559 4.340 -0.000 0.000 0.250 120 L C -0.428 176.555 176.870 0.188 0.000 0.994 120 L CA -0.965 53.936 54.840 0.101 0.000 1.310 120 L CB 1.552 43.789 42.059 0.297 0.000 1.929 120 L HN 0.727 nan 8.230 nan 0.000 0.672 121 N N 5.746 124.458 118.700 0.020 0.000 1.920 121 N HA -0.078 4.662 4.740 -0.000 0.000 0.307 121 N C -1.865 173.563 175.510 -0.136 0.000 1.305 121 N CA 0.073 53.085 53.050 -0.064 0.000 0.800 121 N CB 0.940 39.339 38.487 -0.148 0.000 1.035 121 N HN 0.333 nan 8.380 nan 0.000 0.498 122 P HA 0.160 nan 4.420 nan 0.000 0.244 122 P C -0.770 176.497 177.300 -0.054 0.000 1.632 122 P CA 0.117 63.103 63.100 -0.190 0.000 0.944 122 P CB 0.028 31.715 31.700 -0.023 0.000 1.569 123 N N -1.689 116.853 118.700 -0.263 0.000 2.218 123 N HA 0.005 4.745 4.740 -0.000 0.000 0.224 123 N C 1.444 176.767 175.510 -0.312 0.000 1.248 123 N CA 0.032 53.035 53.050 -0.079 0.000 0.875 123 N CB -0.496 37.960 38.487 -0.051 0.000 1.165 123 N HN -0.196 nan 8.380 nan 0.000 0.485 124 S N 0.832 116.082 115.700 -0.750 0.000 2.481 124 S HA -0.154 4.316 4.470 -0.000 0.000 0.253 124 S C 0.820 174.950 174.600 -0.784 0.000 0.998 124 S CA 1.365 58.979 58.200 -0.977 0.000 0.972 124 S CB -0.379 61.793 63.200 -1.714 0.000 0.751 124 S HN 0.413 nan 8.310 nan 0.000 0.515 125 F N 0.397 120.183 119.950 -0.273 0.000 2.287 125 F HA 0.372 4.899 4.527 -0.000 0.000 0.276 125 F C 0.409 176.182 175.800 -0.045 0.000 1.047 125 F CA -1.235 56.742 58.000 -0.038 0.000 1.194 125 F CB -1.415 37.681 39.000 0.159 0.000 1.118 125 F HN -0.108 nan 8.300 nan 0.000 0.556 126 D N 1.320 122.026 120.400 0.509 0.000 4.812 126 D HA -0.081 4.559 4.640 -0.000 0.000 0.234 126 D C 1.416 177.768 176.300 0.087 0.000 1.107 126 D CA 1.647 55.763 54.000 0.193 0.000 1.299 126 D CB -0.538 40.337 40.800 0.124 0.000 0.750 126 D HN 0.849 nan 8.370 nan 0.000 0.391 127 G N 3.242 112.059 108.800 0.029 0.000 3.718 127 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.224 127 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.224 127 G C 0.412 175.324 174.900 0.020 0.000 1.328 127 G CA 0.800 45.908 45.100 0.013 0.000 0.974 127 G HN 0.644 nan 8.290 nan 0.000 0.579 128 R N 1.883 122.412 120.500 0.047 0.000 2.566 128 R HA 0.246 4.586 4.340 -0.000 0.000 0.273 128 R C 1.458 177.789 176.300 0.052 0.000 0.981 128 R CA 0.286 56.418 56.100 0.053 0.000 1.091 128 R CB -0.637 29.710 30.300 0.077 0.000 0.924 128 R HN 0.737 nan 8.270 nan 0.000 0.411 129 G N 2.774 111.591 108.800 0.028 0.000 3.155 129 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.213 129 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.213 129 G C 0.040 174.967 174.900 0.044 0.000 1.196 129 G CA -0.212 44.894 45.100 0.009 0.000 0.846 129 G HN 0.644 nan 8.290 nan 0.000 0.516 130 N N -0.726 118.036 118.700 0.104 0.000 2.629 130 N HA 0.484 5.224 4.740 -0.000 0.000 0.279 130 N C -1.816 173.885 175.510 0.318 0.000 1.344 130 N CA -0.796 52.353 53.050 0.164 0.000 0.789 130 N CB 1.687 40.233 38.487 0.099 0.000 1.508 130 N HN 0.081 nan 8.380 nan 0.000 0.516 131 Y N -0.393 120.002 120.300 0.158 0.000 2.492 131 Y HA 0.415 4.965 4.550 -0.000 0.000 0.346 131 Y C -1.635 174.299 175.900 0.057 0.000 0.997 131 Y CA -0.827 57.355 58.100 0.137 0.000 1.025 131 Y CB 1.800 40.384 38.460 0.206 0.000 1.263 131 Y HN 0.428 nan 8.280 nan 0.000 0.454 132 N N 4.849 123.427 118.700 -0.203 0.000 2.319 132 N HA 0.683 5.423 4.740 -0.000 0.000 0.305 132 N C -1.882 173.499 175.510 -0.215 0.000 1.103 132 N CA -0.462 52.524 53.050 -0.105 0.000 0.815 132 N CB 2.384 40.798 38.487 -0.121 0.000 1.288 132 N HN 0.675 nan 8.380 nan 0.000 0.493 133 L N -2.528 118.697 121.223 0.002 0.000 2.591 133 L HA 0.800 5.140 4.340 -0.000 0.000 0.257 133 L C -0.329 176.550 176.870 0.015 0.000 0.935 133 L CA -0.925 53.922 54.840 0.012 0.000 0.873 133 L CB 1.474 43.653 42.059 0.201 0.000 1.397 133 L HN 0.457 nan 8.230 nan 0.000 0.414 134 G N 1.997 110.784 108.800 -0.021 0.000 2.388 134 G HA2 0.684 4.644 3.960 -0.000 0.000 0.330 134 G HA3 0.684 4.644 3.960 -0.000 0.000 0.330 134 G C -1.431 173.457 174.900 -0.020 0.000 1.142 134 G CA -0.699 44.393 45.100 -0.013 0.000 0.908 134 G HN 0.485 nan 8.290 nan 0.000 0.473 135 L N 2.045 123.269 121.223 0.001 0.000 2.265 135 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 135 L C 1.757 178.615 176.870 -0.019 0.000 1.033 135 L CA -0.453 54.376 54.840 -0.018 0.000 0.814 135 L CB 1.490 43.551 42.059 0.003 0.000 1.203 135 L HN 0.637 nan 8.230 nan 0.000 0.423 136 R N 1.218 121.698 120.500 -0.033 0.000 2.241 136 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 136 R C -0.171 176.120 176.300 -0.015 0.000 1.101 136 R CA 0.905 56.990 56.100 -0.024 0.000 0.995 136 R CB 0.250 30.535 30.300 -0.026 0.000 0.870 136 R HN 0.664 nan 8.270 nan 0.000 0.463 137 E N -1.519 118.670 120.200 -0.019 0.000 2.446 137 E HA 0.065 4.415 4.350 -0.000 0.000 0.269 137 E C -0.048 176.557 176.600 0.008 0.000 0.977 137 E CA -0.582 55.813 56.400 -0.007 0.000 0.854 137 E CB 1.086 30.782 29.700 -0.007 0.000 1.545 137 E HN -0.074 nan 8.360 nan 0.000 0.448 138 Q N 0.699 120.523 119.800 0.040 0.000 2.245 138 Q HA 0.085 4.425 4.340 -0.000 0.000 0.236 138 Q C 1.361 177.461 176.000 0.167 0.000 0.842 138 Q CA 0.314 56.197 55.803 0.134 0.000 0.945 138 Q CB 0.429 29.237 28.738 0.117 0.000 1.122 138 Q HN 0.677 nan 8.270 nan 0.000 0.506 139 L N -1.971 119.297 121.223 0.074 0.000 2.591 139 L HA 0.361 4.701 4.340 -0.000 0.000 0.228 139 L C 1.624 178.524 176.870 0.050 0.000 1.133 139 L CA -0.032 54.864 54.840 0.094 0.000 0.880 139 L CB -0.473 41.637 42.059 0.085 0.000 1.033 139 L HN -0.102 nan 8.230 nan 0.000 0.450 140 I N 0.079 120.597 120.570 -0.086 0.000 2.850 140 I HA -0.128 4.042 4.170 -0.000 0.000 0.266 140 I C 0.432 176.384 176.117 -0.275 0.000 1.257 140 I CA 0.799 61.967 61.300 -0.220 0.000 1.465 140 I CB -0.292 37.472 38.000 -0.393 0.000 1.091 140 I HN 0.146 nan 8.210 nan 0.000 0.467 141 F N 1.515 121.506 119.950 0.068 0.000 2.377 141 F HA 0.270 4.797 4.527 -0.000 0.000 0.328 141 F C -0.980 174.853 175.800 0.055 0.000 1.094 141 F CA -2.565 55.478 58.000 0.072 0.000 1.093 141 F CB -0.081 38.963 39.000 0.072 0.000 1.214 141 F HN -0.266 nan 8.300 nan 0.000 0.518 142 P HA -0.152 nan 4.420 nan 0.000 0.212 142 P C 1.013 178.392 177.300 0.131 0.000 1.180 142 P CA 1.668 64.863 63.100 0.159 0.000 0.902 142 P CB 0.206 31.988 31.700 0.136 0.000 0.778 143 E N 0.124 120.393 120.200 0.116 0.000 2.246 143 E HA -0.237 4.113 4.350 -0.000 0.000 0.232 143 E C 1.246 177.880 176.600 0.057 0.000 1.087 143 E CA 1.135 57.568 56.400 0.056 0.000 0.964 143 E CB -1.328 28.370 29.700 -0.003 0.000 0.827 143 E HN 0.307 nan 8.360 nan 0.000 0.476 144 I N 1.705 122.327 120.570 0.085 0.000 2.396 144 I HA 0.005 4.175 4.170 -0.000 0.000 0.292 144 I C 1.110 177.279 176.117 0.087 0.000 0.999 144 I CA -0.235 61.107 61.300 0.071 0.000 1.310 144 I CB 1.248 39.288 38.000 0.067 0.000 1.404 144 I HN 0.141 nan 8.210 nan 0.000 0.496 145 T N 4.796 119.394 114.554 0.072 0.000 4.169 145 T HA -0.015 4.335 4.350 -0.000 0.000 0.413 145 T C 0.784 175.567 174.700 0.139 0.000 1.164 145 T CA 1.046 63.206 62.100 0.099 0.000 0.996 145 T CB -0.142 68.778 68.868 0.086 0.000 1.636 145 T HN 0.660 nan 8.240 nan 0.000 0.511 146 Y N 1.125 121.437 120.300 0.020 0.000 2.740 146 Y HA 0.143 4.693 4.550 -0.000 0.000 0.257 146 Y C 2.219 178.128 175.900 0.014 0.000 1.064 146 Y CA 1.023 59.133 58.100 0.017 0.000 1.351 146 Y CB -0.403 38.065 38.460 0.012 0.000 1.439 146 Y HN 0.707 nan 8.280 nan 0.000 0.488 147 D N 0.229 120.709 120.400 0.133 0.000 2.403 147 D HA -0.131 4.509 4.640 -0.000 0.000 0.227 147 D C 0.807 177.088 176.300 -0.033 0.000 0.995 147 D CA 0.607 54.624 54.000 0.028 0.000 0.928 147 D CB -0.397 40.478 40.800 0.126 0.000 0.887 147 D HN 0.195 nan 8.370 nan 0.000 0.529 148 M N 1.675 121.259 119.600 -0.028 0.000 3.347 148 M HA 0.318 4.798 4.480 -0.000 0.000 0.260 148 M C -1.139 175.130 176.300 -0.053 0.000 1.362 148 M CA -1.145 54.140 55.300 -0.025 0.000 1.497 148 M CB 0.091 32.693 32.600 0.002 0.000 1.080 148 M HN 0.073 nan 8.290 nan 0.000 0.592 149 V N 0.013 119.878 119.914 -0.082 0.000 3.167 149 V HA 0.554 4.674 4.120 -0.000 0.000 0.293 149 V C -0.079 175.968 176.094 -0.078 0.000 1.379 149 V CA -0.620 61.629 62.300 -0.085 0.000 1.019 149 V CB 1.834 33.581 31.823 -0.126 0.000 1.115 149 V HN 0.500 nan 8.190 nan 0.000 0.442 150 D N 0.850 121.216 120.400 -0.057 0.000 2.350 150 D HA 0.553 5.193 4.640 -0.000 0.000 0.213 150 D C 0.478 176.749 176.300 -0.049 0.000 1.031 150 D CA 1.012 54.985 54.000 -0.045 0.000 0.861 150 D CB 1.607 42.389 40.800 -0.031 0.000 0.926 150 D HN 1.530 nan 8.370 nan 0.000 0.520 151 A N -0.722 122.061 122.820 -0.062 0.000 2.332 151 A HA 0.370 4.690 4.320 -0.000 0.000 0.293 151 A C -1.711 175.836 177.584 -0.061 0.000 1.014 151 A CA -0.711 51.291 52.037 -0.059 0.000 0.566 151 A CB -0.355 18.624 19.000 -0.035 0.000 1.483 151 A HN 0.093 nan 8.150 nan 0.000 0.603 152 L N -0.359 120.837 121.223 -0.046 0.000 2.505 152 L HA 0.930 5.270 4.340 -0.000 0.000 0.226 152 L C 0.500 177.358 176.870 -0.021 0.000 1.211 152 L CA 0.486 55.306 54.840 -0.034 0.000 0.828 152 L CB 0.657 42.703 42.059 -0.022 0.000 1.331 152 L HN 1.055 nan 8.230 nan 0.000 0.513 153 R N -1.310 119.183 120.500 -0.010 0.000 2.835 153 R HA 0.678 5.018 4.340 -0.000 0.000 0.271 153 R C -1.706 174.595 176.300 0.003 0.000 1.013 153 R CA -0.234 55.864 56.100 -0.003 0.000 0.876 153 R CB 1.506 31.811 30.300 0.008 0.000 1.348 153 R HN 0.807 nan 8.270 nan 0.000 0.453 154 G N 1.447 110.252 108.800 0.008 0.000 2.505 154 G HA2 0.477 4.437 3.960 -0.000 0.000 0.292 154 G HA3 0.477 4.437 3.960 -0.000 0.000 0.292 154 G C -1.244 173.668 174.900 0.019 0.000 1.332 154 G CA -0.649 44.457 45.100 0.009 0.000 1.286 154 G HN 0.496 nan 8.290 nan 0.000 0.606 155 M N 1.011 120.638 119.600 0.046 0.000 2.456 155 M HA 0.636 5.116 4.480 -0.000 0.000 0.324 155 M C -1.525 174.812 176.300 0.061 0.000 1.124 155 M CA -0.940 54.394 55.300 0.057 0.000 0.959 155 M CB 2.554 35.209 32.600 0.092 0.000 1.692 155 M HN 0.151 nan 8.290 nan 0.000 0.444 156 D N 5.085 125.511 120.400 0.043 0.000 2.347 156 D HA 0.478 5.118 4.640 -0.000 0.000 0.235 156 D C -0.389 175.952 176.300 0.069 0.000 1.149 156 D CA -0.012 54.012 54.000 0.039 0.000 0.850 156 D CB 1.376 42.182 40.800 0.010 0.000 1.061 156 D HN 0.615 nan 8.370 nan 0.000 0.487 157 I N 0.332 120.960 120.570 0.096 0.000 2.392 157 I HA 0.575 4.745 4.170 -0.000 0.000 0.295 157 I C 0.130 176.319 176.117 0.120 0.000 0.985 157 I CA -1.097 60.282 61.300 0.131 0.000 1.221 157 I CB 1.706 39.814 38.000 0.180 0.000 1.366 157 I HN 0.180 nan 8.210 nan 0.000 0.467 158 A N 5.743 128.630 122.820 0.112 0.000 2.319 158 A HA 0.650 4.970 4.320 -0.000 0.000 0.310 158 A C -0.457 177.197 177.584 0.118 0.000 1.152 158 A CA -0.629 51.476 52.037 0.113 0.000 0.783 158 A CB 1.445 20.484 19.000 0.066 0.000 1.184 158 A HN 0.706 nan 8.150 nan 0.000 0.474 159 V N 2.336 122.354 119.914 0.175 0.000 2.304 159 V HA 0.643 4.763 4.120 -0.000 0.000 0.269 159 V C -0.261 175.889 176.094 0.092 0.000 1.036 159 V CA -0.501 61.877 62.300 0.130 0.000 0.840 159 V CB 0.354 32.308 31.823 0.218 0.000 1.036 159 V HN 0.518 nan 8.190 nan 0.000 0.466 160 V N 5.102 125.025 119.914 0.015 0.000 2.644 160 V HA 0.720 4.840 4.120 -0.000 0.000 0.295 160 V C 0.644 176.704 176.094 -0.057 0.000 1.053 160 V CA 0.172 62.469 62.300 -0.006 0.000 0.987 160 V CB 1.564 33.375 31.823 -0.019 0.000 1.006 160 V HN 1.093 nan 8.190 nan 0.000 0.472 161 T N 0.978 115.506 114.554 -0.043 0.000 2.821 161 T HA 0.190 4.540 4.350 -0.000 0.000 0.306 161 T C 0.704 175.366 174.700 -0.064 0.000 1.313 161 T CA 0.127 62.181 62.100 -0.077 0.000 1.012 161 T CB 1.675 70.493 68.868 -0.083 0.000 1.298 161 T HN 0.788 nan 8.240 nan 0.000 0.502 162 T N 0.057 114.561 114.554 -0.084 0.000 3.160 162 T HA 0.302 4.652 4.350 -0.000 0.000 0.257 162 T C 0.908 175.570 174.700 -0.063 0.000 1.147 162 T CA 0.508 62.565 62.100 -0.071 0.000 1.064 162 T CB -0.640 68.174 68.868 -0.091 0.000 0.949 162 T HN 0.807 nan 8.240 nan 0.000 0.526 163 A N 0.610 123.387 122.820 -0.072 0.000 2.475 163 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 163 A C 0.811 178.371 177.584 -0.040 0.000 1.087 163 A CA 0.061 52.055 52.037 -0.073 0.000 0.779 163 A CB 0.272 19.220 19.000 -0.086 0.000 1.036 163 A HN 0.692 nan 8.150 nan 0.000 0.506 164 E N -0.838 119.343 120.200 -0.031 0.000 3.275 164 E HA 0.103 4.453 4.350 -0.000 0.000 0.182 164 E C 0.444 177.033 176.600 -0.018 0.000 1.217 164 E CA 0.329 56.722 56.400 -0.011 0.000 1.276 164 E CB -0.317 29.390 29.700 0.012 0.000 1.980 164 E HN 0.855 nan 8.360 nan 0.000 0.516 165 T N 0.650 115.200 114.554 -0.007 0.000 2.946 165 T HA -0.086 4.264 4.350 -0.000 0.000 0.312 165 T C 0.714 175.375 174.700 -0.065 0.000 1.066 165 T CA 0.102 62.196 62.100 -0.011 0.000 1.138 165 T CB 0.768 69.655 68.868 0.032 0.000 1.014 165 T HN 0.025 nan 8.240 nan 0.000 0.544 166 D N 1.710 122.052 120.400 -0.096 0.000 2.182 166 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 166 D C 1.817 177.928 176.300 -0.314 0.000 0.986 166 D CA 1.388 55.253 54.000 -0.225 0.000 0.847 166 D CB -0.007 40.678 40.800 -0.190 0.000 0.942 166 D HN 0.832 nan 8.370 nan 0.000 0.467 167 E N 0.300 120.417 120.200 -0.138 0.000 2.047 167 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 167 E C 2.106 178.718 176.600 0.019 0.000 0.987 167 E CA 0.897 57.264 56.400 -0.054 0.000 0.799 167 E CB -0.134 29.601 29.700 0.059 0.000 0.752 167 E HN 0.403 nan 8.360 nan 0.000 0.449 168 E N 0.592 120.810 120.200 0.031 0.000 2.130 168 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 168 E C 1.960 178.464 176.600 -0.160 0.000 0.998 168 E CA 0.942 57.251 56.400 -0.153 0.000 0.806 168 E CB -0.197 29.374 29.700 -0.215 0.000 0.738 168 E HN 0.285 nan 8.360 nan 0.000 0.459 169 A N 1.753 124.471 122.820 -0.171 0.000 1.824 169 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 169 A C 1.643 179.133 177.584 -0.156 0.000 1.209 169 A CA 0.975 52.904 52.037 -0.180 0.000 0.614 169 A CB -0.442 18.383 19.000 -0.292 0.000 0.852 169 A HN 0.051 nan 8.150 nan 0.000 0.447 170 R N 0.434 120.737 120.500 -0.329 0.000 2.842 170 R HA 0.265 4.605 4.340 -0.000 0.000 0.260 170 R C 0.205 176.543 176.300 0.063 0.000 1.495 170 R CA 1.071 57.103 56.100 -0.112 0.000 1.024 170 R CB -1.092 29.066 30.300 -0.238 0.000 1.147 170 R HN 0.701 nan 8.270 nan 0.000 0.553 171 A N 2.952 125.833 122.820 0.101 0.000 3.512 171 A HA -0.105 4.215 4.320 -0.000 0.000 0.183 171 A C 0.768 178.383 177.584 0.051 0.000 1.313 171 A CA 0.159 52.270 52.037 0.122 0.000 1.279 171 A CB -1.058 18.042 19.000 0.167 0.000 0.987 171 A HN 0.407 nan 8.150 nan 0.000 0.455 172 L N 1.461 122.672 121.223 -0.020 0.000 2.079 172 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 172 L C 2.059 178.808 176.870 -0.201 0.000 1.081 172 L CA 2.504 57.315 54.840 -0.049 0.000 0.752 172 L CB -0.738 41.279 42.059 -0.070 0.000 0.896 172 L HN 0.548 nan 8.230 nan 0.000 0.433 173 L N -1.040 119.988 121.223 -0.325 0.000 1.982 173 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 173 L C 2.464 178.948 176.870 -0.644 0.000 1.078 173 L CA 1.470 55.730 54.840 -0.967 0.000 0.749 173 L CB -0.977 40.698 42.059 -0.640 0.000 0.894 173 L HN 0.261 nan 8.230 nan 0.000 0.436 174 E N 0.482 120.693 120.200 0.019 0.000 2.072 174 E HA -0.311 4.039 4.350 -0.000 0.000 0.218 174 E C 2.181 178.806 176.600 0.042 0.000 1.051 174 E CA 2.068 58.557 56.400 0.150 0.000 0.880 174 E CB -0.153 29.772 29.700 0.375 0.000 0.783 174 E HN 0.174 nan 8.360 nan 0.000 0.473 175 L N 0.504 121.761 121.223 0.057 0.000 2.054 175 L HA -0.263 4.077 4.340 -0.000 0.000 0.220 175 L C 2.354 179.256 176.870 0.052 0.000 1.081 175 L CA 1.652 56.527 54.840 0.058 0.000 0.780 175 L CB -0.874 41.226 42.059 0.069 0.000 0.893 175 L HN 0.315 nan 8.230 nan 0.000 0.438 176 L N -0.329 120.913 121.223 0.032 0.000 2.721 176 L HA 0.026 4.366 4.340 -0.000 0.000 0.241 176 L C 1.001 177.958 176.870 0.146 0.000 1.168 176 L CA 0.539 55.432 54.840 0.089 0.000 0.866 176 L CB -1.069 41.031 42.059 0.067 0.000 0.996 176 L HN 0.605 nan 8.230 nan 0.000 0.451 177 G N -0.430 108.436 108.800 0.110 0.000 2.414 177 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 177 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 177 G C -0.316 174.644 174.900 0.099 0.000 1.128 177 G CA -0.732 44.413 45.100 0.075 0.000 0.944 177 G HN 0.096 nan 8.290 nan 0.000 0.500 178 F N 0.981 120.709 119.950 -0.370 0.000 2.329 178 F HA 0.407 4.934 4.527 -0.000 0.000 0.362 178 F C -1.715 173.404 175.800 -1.135 0.000 1.113 178 F CA -3.090 54.478 58.000 -0.720 0.000 1.212 178 F CB 1.362 39.873 39.000 -0.815 0.000 1.509 178 F HN -0.044 nan 8.300 nan 0.000 0.546 179 P HA -0.115 nan 4.420 nan 0.000 0.251 179 P C -0.833 176.382 177.300 -0.142 0.000 1.154 179 P CA 1.103 64.089 63.100 -0.191 0.000 0.805 179 P CB -0.314 31.424 31.700 0.064 0.000 0.759 180 F N 2.440 122.486 119.950 0.159 0.000 2.427 180 F HA 0.356 4.883 4.527 -0.000 0.000 0.348 180 F C 1.459 177.327 175.800 0.113 0.000 1.125 180 F CA -1.064 57.016 58.000 0.133 0.000 0.989 180 F CB 1.621 40.717 39.000 0.161 0.000 1.165 180 F HN 0.075 nan 8.300 nan 0.000 0.442 181 R N 4.796 125.465 120.500 0.282 0.000 4.860 181 R HA 0.010 4.350 4.340 -0.000 0.000 0.191 181 R C 0.833 177.220 176.300 0.144 0.000 1.936 181 R CA -0.136 56.067 56.100 0.171 0.000 1.609 181 R CB -0.266 30.095 30.300 0.101 0.000 1.392 181 R HN 0.703 nan 8.270 nan 0.000 0.844 182 K N 0.000 120.506 120.400 0.177 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.367 56.287 0.134 0.000 0.838 182 K CB 0.000 32.584 32.500 0.140 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543