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 2psj_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKVYDPEQRK RMITGPQWWA RCKQMNVLDS FINYYDSEKH AENAVIFLHG DATA SEQUENCE NATSSYLWRH VVPHIEPVAR CIIPDLIGMG KSGKSGNGSY RLLDHYKYLT DATA SEQUENCE AWFELLNLPK KIIFVGHDWG AALAFHYAYE HQDRIKAIVH MESVVDVIES DATA SEQUENCE XXEWPDIEED IALIKSEEGE KMVLENNFFV ETVLPSKIMR KLEPEEFAAY DATA SEQUENCE LEPFKEKGEV RRPTLSWPRE IPLVKGGKPD VVQIVRNYNA YLRASDDLPK DATA SEQUENCE LFIESDPGFF SNAIVEGAKK FPNTEFVKVK GLHFLQEDAP DEMGKYIKSF DATA SEQUENCE VERVLKNE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.551 174.600 -0.081 0.000 1.055 3 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 3 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 4 K N 2.474 122.807 120.400 -0.111 0.000 2.144 4 K HA 0.668 4.993 4.320 0.008 0.000 0.270 4 K C -0.001 176.487 176.600 -0.186 0.000 1.005 4 K CA -0.685 55.520 56.287 -0.136 0.000 0.932 4 K CB 1.358 33.767 32.500 -0.153 0.000 1.021 4 K HN 0.565 nan 8.250 nan 0.000 0.462 5 V N -0.822 118.985 119.914 -0.177 0.000 3.001 5 V HA 0.428 4.553 4.120 0.008 0.000 0.314 5 V C -0.870 175.101 176.094 -0.204 0.000 1.099 5 V CA -1.210 60.972 62.300 -0.196 0.000 0.989 5 V CB 0.763 32.541 31.823 -0.073 0.000 1.040 5 V HN 0.610 nan 8.190 nan 0.000 0.434 6 Y N 0.876 121.161 120.300 -0.025 0.000 2.480 6 Y HA 0.256 4.811 4.550 0.008 0.000 0.338 6 Y C 0.992 176.876 175.900 -0.026 0.000 1.220 6 Y CA 0.424 58.510 58.100 -0.023 0.000 1.430 6 Y CB 0.411 38.859 38.460 -0.020 0.000 1.311 6 Y HN 0.802 nan 8.280 nan 0.000 0.575 7 D N 5.034 125.516 120.400 0.137 0.000 2.371 7 D HA 0.033 4.678 4.640 0.008 0.000 0.256 7 D C -1.608 174.726 176.300 0.056 0.000 1.193 7 D CA -1.885 52.150 54.000 0.059 0.000 0.881 7 D CB 1.361 42.171 40.800 0.018 0.000 1.143 7 D HN 0.300 nan 8.370 nan 0.000 0.473 8 P HA -0.050 nan 4.420 nan 0.000 0.226 8 P C 0.450 177.746 177.300 -0.006 0.000 1.153 8 P CA 0.689 63.800 63.100 0.019 0.000 0.777 8 P CB 0.574 32.283 31.700 0.014 0.000 0.794 9 E N -0.634 119.557 120.200 -0.014 0.000 2.481 9 E HA 0.002 4.357 4.350 0.008 0.000 0.198 9 E C 1.752 178.326 176.600 -0.044 0.000 1.027 9 E CA 0.150 56.533 56.400 -0.029 0.000 0.900 9 E CB 0.251 29.932 29.700 -0.031 0.000 0.993 9 E HN 0.199 nan 8.360 nan 0.000 0.482 10 Q N 1.286 121.062 119.800 -0.040 0.000 2.187 10 Q HA 0.032 4.377 4.340 0.008 0.000 0.199 10 Q C 1.913 177.883 176.000 -0.049 0.000 0.957 10 Q CA 1.131 56.897 55.803 -0.061 0.000 0.857 10 Q CB 0.107 28.821 28.738 -0.041 0.000 0.929 10 Q HN 0.041 nan 8.270 nan 0.000 0.453 11 R N -0.028 120.446 120.500 -0.043 0.000 2.096 11 R HA -0.091 4.254 4.340 0.008 0.000 0.235 11 R C 2.069 178.350 176.300 -0.032 0.000 1.127 11 R CA 1.501 57.575 56.100 -0.043 0.000 0.968 11 R CB -0.031 30.229 30.300 -0.068 0.000 0.861 11 R HN 0.215 nan 8.270 nan 0.000 0.440 12 K N 0.262 120.642 120.400 -0.034 0.000 2.152 12 K HA -0.194 4.132 4.320 0.008 0.000 0.206 12 K C 1.797 178.387 176.600 -0.017 0.000 1.048 12 K CA 1.747 58.019 56.287 -0.025 0.000 0.933 12 K CB -0.039 32.445 32.500 -0.027 0.000 0.721 12 K HN 0.261 nan 8.250 nan 0.000 0.447 13 R N 0.174 120.661 120.500 -0.021 0.000 2.508 13 R HA 0.231 4.576 4.340 0.008 0.000 0.300 13 R C 0.392 176.728 176.300 0.061 0.000 0.970 13 R CA -0.256 55.846 56.100 0.004 0.000 1.102 13 R CB -0.083 30.198 30.300 -0.031 0.000 1.246 13 R HN 0.016 nan 8.270 nan 0.000 0.539 14 M N 2.072 121.694 119.600 0.037 0.000 2.248 14 M HA 0.116 4.601 4.480 0.008 0.000 0.343 14 M C -0.873 175.461 176.300 0.057 0.000 1.243 14 M CA 0.647 55.989 55.300 0.071 0.000 1.025 14 M CB 0.559 33.176 32.600 0.029 0.000 1.759 14 M HN 0.192 nan 8.290 nan 0.000 0.452 15 I N 5.524 126.110 120.570 0.027 0.000 2.330 15 I HA 0.254 4.429 4.170 0.008 0.000 0.289 15 I C 0.545 176.663 176.117 0.001 0.000 1.001 15 I CA -0.693 60.582 61.300 -0.041 0.000 1.193 15 I CB 1.610 39.500 38.000 -0.184 0.000 1.345 15 I HN 0.760 nan 8.210 nan 0.000 0.461 16 T N 1.914 116.462 114.554 -0.009 0.000 2.788 16 T HA 0.238 4.593 4.350 0.008 0.000 0.287 16 T C 1.450 176.029 174.700 -0.202 0.000 1.007 16 T CA -0.096 61.961 62.100 -0.072 0.000 1.005 16 T CB 1.474 70.291 68.868 -0.084 0.000 1.012 16 T HN 0.690 nan 8.240 nan 0.000 0.530 17 G N 1.299 109.751 108.800 -0.578 0.000 2.514 17 G HA2 -0.120 3.845 3.960 0.008 0.000 0.217 17 G HA3 -0.120 3.845 3.960 0.008 0.000 0.217 17 G C -0.843 173.409 174.900 -1.079 0.000 1.198 17 G CA 0.816 45.083 45.100 -1.388 0.000 0.780 17 G HN 0.664 nan 8.290 nan 0.000 0.565 18 P HA -0.131 nan 4.420 nan 0.000 0.217 18 P C 1.947 179.257 177.300 0.017 0.000 1.151 18 P CA 1.513 64.642 63.100 0.049 0.000 0.849 18 P CB -0.070 31.671 31.700 0.068 0.000 0.787 19 Q N -2.148 117.628 119.800 -0.040 0.000 2.046 19 Q HA -0.177 4.168 4.340 0.008 0.000 0.200 19 Q C 2.131 178.155 176.000 0.040 0.000 0.975 19 Q CA 1.223 57.032 55.803 0.010 0.000 0.836 19 Q CB -0.642 28.104 28.738 0.012 0.000 0.896 19 Q HN 0.407 nan 8.270 nan 0.000 0.428 20 W N 0.220 121.394 121.300 -0.209 0.000 2.354 20 W HA -0.225 4.440 4.660 0.008 0.000 0.315 20 W C 1.170 177.669 176.519 -0.034 0.000 1.206 20 W CA 0.984 58.213 57.345 -0.193 0.000 1.290 20 W CB -0.224 29.073 29.460 -0.272 0.000 1.152 20 W HN 0.315 nan 8.180 nan 0.000 0.489 21 W N 0.400 121.728 121.300 0.047 0.000 2.374 21 W HA -0.113 4.552 4.660 0.008 0.000 0.288 21 W C 2.639 179.089 176.519 -0.115 0.000 1.218 21 W CA 1.614 58.918 57.345 -0.067 0.000 1.245 21 W CB -1.764 27.699 29.460 0.006 0.000 1.126 21 W HN 0.008 nan 8.180 nan 0.000 0.545 22 A N 0.491 123.379 122.820 0.113 0.000 2.067 22 A HA -0.141 4.184 4.320 0.008 0.000 0.219 22 A C 2.055 179.613 177.584 -0.043 0.000 1.158 22 A CA 1.213 53.269 52.037 0.032 0.000 0.661 22 A CB -0.599 18.421 19.000 0.032 0.000 0.801 22 A HN 0.278 nan 8.150 nan 0.000 0.452 23 R N -1.601 118.833 120.500 -0.110 0.000 2.297 23 R HA 0.128 4.473 4.340 0.008 0.000 0.197 23 R C 0.022 176.202 176.300 -0.200 0.000 0.943 23 R CA -0.070 55.945 56.100 -0.142 0.000 1.038 23 R CB -0.262 29.956 30.300 -0.138 0.000 0.957 23 R HN 0.478 nan 8.270 nan 0.000 0.484 24 C N 0.991 120.158 119.300 -0.222 0.000 2.422 24 C HA 0.358 4.823 4.460 0.008 0.000 0.364 24 C C 0.489 175.325 174.990 -0.256 0.000 1.251 24 C CA -0.628 58.245 59.018 -0.241 0.000 2.441 24 C CB 1.011 28.669 27.740 -0.137 0.000 2.393 24 C HN 0.323 nan 8.230 nan 0.000 0.606 25 K N 0.625 120.758 120.400 -0.444 0.000 2.295 25 K HA 0.626 4.951 4.320 0.008 0.000 0.239 25 K C -1.250 175.181 176.600 -0.283 0.000 0.991 25 K CA -0.540 55.495 56.287 -0.420 0.000 0.845 25 K CB 1.532 33.686 32.500 -0.578 0.000 1.197 25 K HN 0.553 nan 8.250 nan 0.000 0.441 26 Q N 0.855 120.649 119.800 -0.010 0.000 2.394 26 Q HA 0.575 4.920 4.340 0.008 0.000 0.273 26 Q C -1.175 175.031 176.000 0.343 0.000 1.089 26 Q CA -0.495 55.449 55.803 0.235 0.000 0.812 26 Q CB 2.744 31.535 28.738 0.089 0.000 1.353 26 Q HN 0.513 nan 8.270 nan 0.000 0.438 27 M N 1.316 121.196 119.600 0.467 0.000 2.322 27 M HA 0.450 4.936 4.480 0.008 0.000 0.286 27 M C -1.658 174.856 176.300 0.355 0.000 1.111 27 M CA -0.315 55.223 55.300 0.397 0.000 0.941 27 M CB 1.788 34.695 32.600 0.511 0.000 1.671 27 M HN 0.728 nan 8.290 nan 0.000 0.470 28 N N 2.527 121.380 118.700 0.255 0.000 2.483 28 N HA 0.335 5.080 4.740 0.008 0.000 0.264 28 N C -1.395 174.264 175.510 0.248 0.000 1.197 28 N CA -0.143 53.054 53.050 0.246 0.000 0.927 28 N CB 1.040 39.624 38.487 0.161 0.000 1.065 28 N HN 0.306 nan 8.380 nan 0.000 0.461 29 V N 4.773 124.844 119.914 0.262 0.000 2.524 29 V HA 0.247 4.372 4.120 0.008 0.000 0.297 29 V C 0.731 176.972 176.094 0.244 0.000 1.035 29 V CA -0.567 61.885 62.300 0.253 0.000 0.867 29 V CB 0.991 32.998 31.823 0.306 0.000 1.004 29 V HN 0.779 nan 8.190 nan 0.000 0.426 30 L N 2.291 123.601 121.223 0.146 0.000 5.531 30 L HA -0.308 4.037 4.340 0.008 0.000 0.053 30 L C 1.367 178.316 176.870 0.132 0.000 2.831 30 L CA 1.867 56.760 54.840 0.088 0.000 1.552 30 L CB -0.742 41.293 42.059 -0.040 0.000 2.889 30 L HN 0.952 nan 8.230 nan 0.000 0.964 31 D N -0.866 119.640 120.400 0.175 0.000 2.342 31 D HA 0.240 4.885 4.640 0.008 0.000 0.221 31 D C 0.471 176.878 176.300 0.179 0.000 1.101 31 D CA 0.774 54.865 54.000 0.153 0.000 0.837 31 D CB 1.004 41.873 40.800 0.116 0.000 0.938 31 D HN 0.358 nan 8.370 nan 0.000 0.508 32 S N -1.016 114.820 115.700 0.228 0.000 3.605 32 S HA 0.803 5.278 4.470 0.008 0.000 0.301 32 S C -1.711 173.048 174.600 0.265 0.000 1.083 32 S CA -0.846 57.449 58.200 0.159 0.000 1.109 32 S CB 0.517 63.664 63.200 -0.088 0.000 1.364 32 S HN 0.215 nan 8.310 nan 0.000 0.758 33 F N 0.157 120.119 119.950 0.020 0.000 2.693 33 F HA 0.762 5.294 4.527 0.008 0.000 0.309 33 F C -1.767 174.032 175.800 -0.002 0.000 1.129 33 F CA -1.133 56.895 58.000 0.047 0.000 0.948 33 F CB 0.822 39.852 39.000 0.050 0.000 1.315 33 F HN 0.297 nan 8.300 nan 0.000 0.447 34 I N 2.593 123.241 120.570 0.130 0.000 2.465 34 I HA 0.324 4.499 4.170 0.008 0.000 0.291 34 I C -1.005 175.261 176.117 0.248 0.000 1.014 34 I CA -0.576 60.680 61.300 -0.074 0.000 1.093 34 I CB 1.570 39.310 38.000 -0.434 0.000 1.267 34 I HN 0.790 nan 8.210 nan 0.000 0.431 35 N N 6.384 125.183 118.700 0.165 0.000 2.438 35 N HA 0.529 5.274 4.740 0.008 0.000 0.282 35 N C -1.372 174.313 175.510 0.291 0.000 1.037 35 N CA -0.144 53.063 53.050 0.261 0.000 0.942 35 N CB 0.843 39.437 38.487 0.178 0.000 1.136 35 N HN 0.450 nan 8.380 nan 0.000 0.481 36 Y N 0.756 121.140 120.300 0.140 0.000 2.581 36 Y HA 0.436 4.991 4.550 0.008 0.000 0.337 36 Y C -1.891 174.142 175.900 0.221 0.000 1.108 36 Y CA -1.490 56.735 58.100 0.208 0.000 1.033 36 Y CB 0.615 39.249 38.460 0.290 0.000 1.318 36 Y HN 0.457 nan 8.280 nan 0.000 0.459 37 Y N 2.329 122.731 120.300 0.170 0.000 2.323 37 Y HA 0.583 5.138 4.550 0.008 0.000 0.331 37 Y C -1.123 174.888 175.900 0.186 0.000 1.092 37 Y CA -0.404 57.676 58.100 -0.032 0.000 1.150 37 Y CB 1.383 39.780 38.460 -0.105 0.000 1.200 37 Y HN 0.811 nan 8.280 nan 0.000 0.472 38 D N 2.764 122.820 120.400 -0.573 0.000 2.736 38 D HA 0.130 4.775 4.640 0.008 0.000 0.243 38 D C 0.020 176.000 176.300 -0.533 0.000 1.304 38 D CA -0.115 53.731 54.000 -0.257 0.000 0.934 38 D CB 1.599 42.446 40.800 0.077 0.000 1.382 38 D HN 0.567 nan 8.370 nan 0.000 0.571 39 S N 2.842 118.341 115.700 -0.334 0.000 2.527 39 S HA -0.002 4.473 4.470 0.008 0.000 0.222 39 S C 1.003 175.537 174.600 -0.110 0.000 0.985 39 S CA 0.962 59.039 58.200 -0.204 0.000 0.921 39 S CB -0.113 63.113 63.200 0.042 0.000 0.772 39 S HN 0.682 nan 8.310 nan 0.000 0.529 40 E N 0.116 120.266 120.200 -0.083 0.000 4.807 40 E HA -0.259 4.096 4.350 0.008 0.000 0.171 40 E C -0.203 176.348 176.600 -0.082 0.000 1.266 40 E CA 1.930 58.287 56.400 -0.071 0.000 2.327 40 E CB -1.610 28.036 29.700 -0.089 0.000 1.829 40 E HN 0.617 nan 8.360 nan 0.000 0.414 41 K N 0.836 121.160 120.400 -0.126 0.000 2.319 41 K HA 0.197 4.522 4.320 0.008 0.000 0.265 41 K C -0.178 176.285 176.600 -0.229 0.000 1.000 41 K CA 0.588 56.703 56.287 -0.287 0.000 0.943 41 K CB 0.054 32.268 32.500 -0.477 0.000 0.950 41 K HN 0.317 nan 8.250 nan 0.000 0.485 42 H N -0.877 118.190 119.070 -0.006 0.000 2.819 42 H HA -0.166 4.395 4.556 0.009 0.000 0.315 42 H C 0.494 175.812 175.328 -0.016 0.000 1.242 42 H CA 0.247 56.291 56.048 -0.006 0.000 1.157 42 H CB -1.617 28.147 29.762 0.004 0.000 1.451 42 H HN 0.762 nan 8.280 nan 0.000 0.430 43 A N 1.080 123.915 122.820 0.026 0.000 2.206 43 A HA -0.119 4.206 4.320 0.008 0.000 0.211 43 A C 2.260 179.837 177.584 -0.012 0.000 1.158 43 A CA 0.905 52.938 52.037 -0.006 0.000 0.761 43 A CB -0.115 18.865 19.000 -0.033 0.000 0.801 43 A HN 0.695 nan 8.150 nan 0.000 0.473 44 E N 0.829 121.033 120.200 0.007 0.000 2.219 44 E HA -0.157 4.199 4.350 0.008 0.000 0.198 44 E C -0.140 176.446 176.600 -0.023 0.000 0.998 44 E CA 0.865 57.261 56.400 -0.006 0.000 0.818 44 E CB -0.409 29.295 29.700 0.006 0.000 0.741 44 E HN 0.574 nan 8.360 nan 0.000 0.477 45 N N 0.176 118.866 118.700 -0.017 0.000 2.328 45 N HA 0.546 5.291 4.740 0.008 0.000 0.299 45 N C -1.301 174.172 175.510 -0.062 0.000 1.179 45 N CA -0.269 52.753 53.050 -0.047 0.000 0.793 45 N CB 2.158 40.622 38.487 -0.039 0.000 1.366 45 N HN 0.162 nan 8.380 nan 0.000 0.493 46 A N 0.822 123.570 122.820 -0.121 0.000 2.381 46 A HA 0.565 4.890 4.320 0.008 0.000 0.299 46 A C -1.043 176.409 177.584 -0.220 0.000 1.049 46 A CA -0.557 51.387 52.037 -0.154 0.000 0.715 46 A CB 0.975 19.839 19.000 -0.228 0.000 1.222 46 A HN 0.312 nan 8.150 nan 0.000 0.428 47 V N 4.077 123.904 119.914 -0.145 0.000 2.334 47 V HA 0.371 4.496 4.120 0.008 0.000 0.281 47 V C -0.338 175.628 176.094 -0.214 0.000 1.016 47 V CA -0.111 62.043 62.300 -0.242 0.000 0.832 47 V CB 0.972 32.707 31.823 -0.147 0.000 0.999 47 V HN 0.734 nan 8.190 nan 0.000 0.439 48 I N 5.457 125.783 120.570 -0.406 0.000 2.312 48 I HA 0.437 4.612 4.170 0.008 0.000 0.290 48 I C -0.698 175.333 176.117 -0.143 0.000 1.008 48 I CA -0.151 61.054 61.300 -0.159 0.000 1.226 48 I CB 1.073 38.898 38.000 -0.292 0.000 1.371 48 I HN 0.421 nan 8.210 nan 0.000 0.468 49 F N 6.826 126.702 119.950 -0.123 0.000 2.410 49 F HA 0.486 5.018 4.527 0.009 0.000 0.349 49 F C -0.041 175.679 175.800 -0.133 0.000 1.117 49 F CA -0.636 57.074 58.000 -0.484 0.000 1.104 49 F CB 1.065 39.391 39.000 -1.124 0.000 1.122 49 F HN 0.174 nan 8.300 nan 0.000 0.483 50 L N 4.492 125.849 121.223 0.223 0.000 2.342 50 L HA 0.350 4.695 4.340 0.008 0.000 0.276 50 L C -0.111 177.170 176.870 0.684 0.000 0.997 50 L CA -1.036 54.059 54.840 0.425 0.000 0.838 50 L CB 1.000 43.235 42.059 0.293 0.000 1.224 50 L HN 0.691 nan 8.230 nan 0.000 0.416 51 H N 1.306 120.863 119.070 0.811 0.000 2.639 51 H HA 0.668 5.229 4.556 0.008 0.000 0.373 51 H C 0.317 175.858 175.328 0.356 0.000 1.372 51 H CA 0.063 56.478 56.048 0.611 0.000 1.448 51 H CB 0.858 30.920 29.762 0.500 0.000 1.544 51 H HN 0.518 nan 8.280 nan 0.000 0.615 52 G N -0.286 108.775 108.800 0.435 0.000 3.234 52 G HA2 0.137 4.102 3.960 0.008 0.000 0.159 52 G HA3 0.137 4.102 3.960 0.008 0.000 0.159 52 G C -0.516 174.503 174.900 0.198 0.000 1.175 52 G CA -0.952 44.204 45.100 0.094 0.000 0.900 52 G HN 0.802 nan 8.290 nan 0.000 0.621 53 N N 0.042 118.745 118.700 0.005 0.000 2.479 53 N HA 0.366 5.111 4.740 0.008 0.000 0.257 53 N C 1.030 176.722 175.510 0.304 0.000 1.232 53 N CA 1.338 54.463 53.050 0.125 0.000 0.920 53 N CB 0.971 39.492 38.487 0.056 0.000 1.105 53 N HN 1.429 nan 8.380 nan 0.000 0.444 54 A N 0.092 123.074 122.820 0.270 0.000 3.829 54 A HA -0.224 4.101 4.320 0.008 0.000 0.264 54 A C 0.811 178.527 177.584 0.220 0.000 0.998 54 A CA 2.065 54.217 52.037 0.191 0.000 1.270 54 A CB -2.861 16.213 19.000 0.125 0.000 1.063 54 A HN 0.932 nan 8.150 nan 0.000 0.879 55 T N -3.180 111.532 114.554 0.263 0.000 2.735 55 T HA 0.901 5.256 4.350 0.008 0.000 0.262 55 T C 0.197 174.837 174.700 -0.100 0.000 0.955 55 T CA 0.777 62.991 62.100 0.189 0.000 1.022 55 T CB 1.618 70.587 68.868 0.168 0.000 1.455 55 T HN 2.245 nan 8.240 nan 0.000 0.583 56 S N -1.055 114.462 115.700 -0.304 0.000 2.724 56 S HA 0.402 4.877 4.470 0.008 0.000 0.278 56 S C 1.308 175.863 174.600 -0.076 0.000 1.190 56 S CA 0.087 57.935 58.200 -0.586 0.000 0.860 56 S CB 0.592 63.783 63.200 -0.014 0.000 1.206 56 S HN 1.408 nan 8.310 nan 0.000 0.507 57 S N 0.042 115.946 115.700 0.339 0.000 2.419 57 S HA -0.196 4.279 4.470 0.008 0.000 0.235 57 S C 1.563 176.328 174.600 0.274 0.000 1.019 57 S CA 1.459 60.031 58.200 0.621 0.000 0.982 57 S CB -1.246 62.436 63.200 0.804 0.000 0.789 57 S HN 0.822 nan 8.310 nan 0.000 0.490 58 Y N 2.067 122.254 120.300 -0.187 0.000 2.241 58 Y HA -0.140 4.416 4.550 0.009 0.000 0.286 58 Y C 2.091 177.538 175.900 -0.754 0.000 1.166 58 Y CA 1.389 58.926 58.100 -0.940 0.000 1.203 58 Y CB -0.599 37.395 38.460 -0.776 0.000 0.977 58 Y HN 0.334 nan 8.280 nan 0.000 0.529 59 L N -0.806 120.225 121.223 -0.320 0.000 2.129 59 L HA -0.232 4.114 4.340 0.008 0.000 0.212 59 L C 1.180 177.688 176.870 -0.604 0.000 1.087 59 L CA 1.963 56.568 54.840 -0.391 0.000 0.757 59 L CB -0.673 41.140 42.059 -0.410 0.000 0.896 59 L HN 0.376 nan 8.230 nan 0.000 0.434 60 W N -0.384 120.695 121.300 -0.367 0.000 3.316 60 W HA 0.186 4.851 4.660 0.008 0.000 0.327 60 W C 2.242 178.403 176.519 -0.597 0.000 1.232 60 W CA 0.013 57.146 57.345 -0.353 0.000 1.805 60 W CB -0.155 29.161 29.460 -0.240 0.000 1.090 60 W HN 0.096 nan 8.180 nan 0.000 0.654 61 R N 0.076 120.045 120.500 -0.886 0.000 2.117 61 R HA -0.186 4.159 4.340 0.008 0.000 0.243 61 R C 1.056 176.943 176.300 -0.690 0.000 1.143 61 R CA 1.682 57.058 56.100 -1.206 0.000 0.968 61 R CB -0.905 28.335 30.300 -1.767 0.000 0.863 61 R HN 0.286 nan 8.270 nan 0.000 0.444 62 H N -0.191 118.687 119.070 -0.320 0.000 2.592 62 H HA 0.186 4.747 4.556 0.008 0.000 0.265 62 H C 2.001 177.342 175.328 0.023 0.000 0.955 62 H CA 0.553 56.518 56.048 -0.139 0.000 1.175 62 H CB 0.683 30.366 29.762 -0.130 0.000 1.433 62 H HN 0.063 nan 8.280 nan 0.000 0.537 63 V N 0.124 120.108 119.914 0.116 0.000 2.379 63 V HA -0.123 4.002 4.120 0.008 0.000 0.243 63 V C 2.526 178.742 176.094 0.202 0.000 1.035 63 V CA 0.988 63.426 62.300 0.229 0.000 1.035 63 V CB -0.486 31.530 31.823 0.322 0.000 0.673 63 V HN 0.178 nan 8.190 nan 0.000 0.457 64 V N 1.612 121.513 119.914 -0.022 0.000 2.490 64 V HA -0.103 4.022 4.120 0.008 0.000 0.250 64 V C -0.124 176.007 176.094 0.062 0.000 1.061 64 V CA 2.300 64.534 62.300 -0.109 0.000 1.064 64 V CB -0.991 30.660 31.823 -0.286 0.000 0.670 64 V HN 0.481 nan 8.190 nan 0.000 0.461 65 P HA -0.148 nan 4.420 nan 0.000 0.219 65 P C 1.337 178.609 177.300 -0.046 0.000 1.146 65 P CA 1.493 64.584 63.100 -0.015 0.000 0.808 65 P CB -0.225 31.412 31.700 -0.106 0.000 0.779 66 H N -1.383 117.738 119.070 0.085 0.000 2.428 66 H HA 0.043 4.604 4.556 0.009 0.000 0.296 66 H C 1.769 177.161 175.328 0.106 0.000 1.062 66 H CA 1.131 57.231 56.048 0.086 0.000 1.350 66 H CB -0.217 29.596 29.762 0.084 0.000 1.403 66 H HN 0.219 nan 8.280 nan 0.000 0.533 67 I N 0.490 121.215 120.570 0.258 0.000 3.035 67 I HA -0.075 4.100 4.170 0.008 0.000 0.271 67 I C 2.146 178.377 176.117 0.190 0.000 1.190 67 I CA 0.343 61.785 61.300 0.238 0.000 1.472 67 I CB 0.009 38.219 38.000 0.350 0.000 1.116 67 I HN 0.047 nan 8.210 nan 0.000 0.443 68 E N 1.246 121.558 120.200 0.187 0.000 2.147 68 E HA -0.230 4.125 4.350 0.008 0.000 0.199 68 E C -0.638 176.079 176.600 0.196 0.000 1.005 68 E CA 1.489 58.005 56.400 0.194 0.000 0.810 68 E CB -1.126 28.683 29.700 0.181 0.000 0.736 68 E HN 0.441 nan 8.360 nan 0.000 0.460 69 P HA -0.119 nan 4.420 nan 0.000 0.226 69 P C 1.467 178.626 177.300 -0.235 0.000 1.153 69 P CA 0.966 64.091 63.100 0.042 0.000 0.777 69 P CB 0.026 31.743 31.700 0.029 0.000 0.794 70 V N -4.685 115.163 119.914 -0.110 0.000 3.125 70 V HA 0.597 4.722 4.120 0.008 0.000 0.249 70 V C 0.648 176.677 176.094 -0.109 0.000 1.113 70 V CA 0.718 62.925 62.300 -0.156 0.000 1.106 70 V CB -0.550 31.249 31.823 -0.040 0.000 0.768 70 V HN 0.045 nan 8.190 nan 0.000 0.468 71 A N 0.126 122.967 122.820 0.035 0.000 2.605 71 A HA 0.639 4.964 4.320 0.008 0.000 0.294 71 A C -0.363 177.318 177.584 0.162 0.000 1.062 71 A CA -0.803 51.291 52.037 0.096 0.000 0.682 71 A CB 1.013 20.039 19.000 0.043 0.000 1.278 71 A HN 0.397 nan 8.150 nan 0.000 0.410 72 R N 0.733 121.309 120.500 0.127 0.000 2.484 72 R HA 0.341 4.686 4.340 0.008 0.000 0.293 72 R C -1.032 175.343 176.300 0.126 0.000 1.023 72 R CA 0.297 56.456 56.100 0.099 0.000 1.037 72 R CB -0.240 30.080 30.300 0.033 0.000 0.951 72 R HN 0.693 nan 8.270 nan 0.000 0.418 73 C N 6.822 126.235 119.300 0.189 0.000 2.322 73 C HA 0.557 5.022 4.460 0.008 0.000 0.324 73 C C -0.137 175.038 174.990 0.309 0.000 1.284 73 C CA -0.727 58.487 59.018 0.326 0.000 1.606 73 C CB 0.251 28.230 27.740 0.398 0.000 2.251 73 C HN 0.733 nan 8.230 nan 0.000 0.502 74 I N 4.112 124.904 120.570 0.371 0.000 2.466 74 I HA 0.558 4.733 4.170 0.008 0.000 0.289 74 I C -0.690 175.774 176.117 0.579 0.000 1.026 74 I CA -0.438 61.121 61.300 0.431 0.000 1.078 74 I CB 1.284 39.455 38.000 0.285 0.000 1.249 74 I HN 0.479 nan 8.210 nan 0.000 0.429 75 I N 7.301 128.262 120.570 0.652 0.000 2.517 75 I HA 0.328 4.503 4.170 0.008 0.000 0.280 75 I C -2.596 173.872 176.117 0.585 0.000 1.061 75 I CA -1.686 59.969 61.300 0.593 0.000 1.091 75 I CB 1.957 40.284 38.000 0.544 0.000 1.205 75 I HN 0.247 nan 8.210 nan 0.000 0.459 76 P HA 0.221 nan 4.420 nan 0.000 0.279 76 P C -1.105 176.405 177.300 0.351 0.000 1.252 76 P CA -0.351 62.818 63.100 0.115 0.000 0.811 76 P CB 1.252 32.656 31.700 -0.495 0.000 1.035 77 D N 1.654 122.220 120.400 0.275 0.000 2.295 77 D HA 0.243 4.888 4.640 0.008 0.000 0.248 77 D C 0.602 177.064 176.300 0.269 0.000 1.154 77 D CA -0.094 54.130 54.000 0.373 0.000 0.857 77 D CB 0.434 41.370 40.800 0.226 0.000 1.117 77 D HN 0.238 nan 8.370 nan 0.000 0.468 78 L N 1.933 123.446 121.223 0.483 0.000 2.483 78 L HA 0.062 4.408 4.340 0.008 0.000 0.275 78 L C 1.030 178.059 176.870 0.265 0.000 1.220 78 L CA -0.582 54.451 54.840 0.321 0.000 0.833 78 L CB 0.234 42.508 42.059 0.358 0.000 1.102 78 L HN 0.306 nan 8.230 nan 0.000 0.490 79 I N 1.841 122.520 120.570 0.182 0.000 2.845 79 I HA 0.050 4.225 4.170 0.008 0.000 0.296 79 I C 1.193 177.381 176.117 0.117 0.000 1.216 79 I CA 1.651 62.917 61.300 -0.056 0.000 1.438 79 I CB 0.531 38.297 38.000 -0.389 0.000 1.342 79 I HN 0.775 nan 8.210 nan 0.000 0.577 80 G N 5.411 114.217 108.800 0.010 0.000 2.184 80 G HA2 -0.274 3.691 3.960 0.008 0.000 0.264 80 G HA3 -0.274 3.691 3.960 0.008 0.000 0.264 80 G C 0.209 175.090 174.900 -0.032 0.000 0.975 80 G CA 0.620 45.684 45.100 -0.060 0.000 0.642 80 G HN 0.558 nan 8.290 nan 0.000 0.536 81 M N -0.965 118.676 119.600 0.068 0.000 2.690 81 M HA 0.594 5.079 4.480 0.008 0.000 0.302 81 M C 1.384 177.678 176.300 -0.010 0.000 1.234 81 M CA -0.173 55.205 55.300 0.130 0.000 0.853 81 M CB 1.747 34.618 32.600 0.452 0.000 1.748 81 M HN 1.123 nan 8.290 nan 0.000 0.469 82 G N 1.471 110.222 108.800 -0.081 0.000 2.652 82 G HA2 -0.266 3.699 3.960 0.008 0.000 0.318 82 G HA3 -0.266 3.699 3.960 0.008 0.000 0.318 82 G C 0.332 175.096 174.900 -0.227 0.000 1.295 82 G CA 0.290 45.348 45.100 -0.070 0.000 0.999 82 G HN 0.664 nan 8.290 nan 0.000 0.548 83 K N 1.045 121.327 120.400 -0.197 0.000 2.440 83 K HA 0.390 4.715 4.320 0.008 0.000 0.206 83 K C 1.056 177.581 176.600 -0.127 0.000 1.025 83 K CA 0.172 56.293 56.287 -0.276 0.000 1.135 83 K CB 0.520 32.759 32.500 -0.435 0.000 0.856 83 K HN 0.322 nan 8.250 nan 0.000 0.502 84 S N 0.226 115.810 115.700 -0.194 0.000 2.608 84 S HA 0.326 4.801 4.470 0.008 0.000 0.261 84 S C 0.879 174.989 174.600 -0.816 0.000 1.314 84 S CA -0.357 57.563 58.200 -0.466 0.000 0.992 84 S CB 0.852 63.865 63.200 -0.312 0.000 0.935 84 S HN 0.419 nan 8.310 nan 0.000 0.564 85 G N 1.078 108.909 108.800 -1.616 0.000 2.683 85 G HA2 0.302 4.267 3.960 0.008 0.000 0.260 85 G HA3 0.302 4.267 3.960 0.008 0.000 0.260 85 G C -0.368 174.242 174.900 -0.483 0.000 1.238 85 G CA -0.398 44.065 45.100 -1.060 0.000 0.934 85 G HN 0.446 nan 8.290 nan 0.000 0.534 86 K N -0.356 119.888 120.400 -0.260 0.000 2.132 86 K HA 0.400 4.725 4.320 0.008 0.000 0.241 86 K C 0.581 177.033 176.600 -0.246 0.000 1.000 86 K CA -0.531 55.692 56.287 -0.106 0.000 0.911 86 K CB 1.311 33.822 32.500 0.018 0.000 1.093 86 K HN 0.604 nan 8.250 nan 0.000 0.460 87 S N -0.976 114.557 115.700 -0.280 0.000 2.565 87 S HA 0.182 4.657 4.470 0.008 0.000 0.276 87 S C 1.371 175.863 174.600 -0.180 0.000 1.326 87 S CA -0.167 57.763 58.200 -0.451 0.000 1.045 87 S CB 1.050 63.808 63.200 -0.735 0.000 0.918 87 S HN 0.661 nan 8.310 nan 0.000 0.505 88 G N 2.132 110.941 108.800 0.014 0.000 2.462 88 G HA2 -0.247 3.718 3.960 0.008 0.000 0.220 88 G HA3 -0.247 3.718 3.960 0.008 0.000 0.220 88 G C 1.027 175.912 174.900 -0.025 0.000 1.121 88 G CA 0.895 46.010 45.100 0.026 0.000 0.758 88 G HN 0.918 nan 8.290 nan 0.000 0.559 89 N N -0.970 117.688 118.700 -0.070 0.000 2.204 89 N HA 0.243 4.988 4.740 0.008 0.000 0.219 89 N C 1.341 176.775 175.510 -0.127 0.000 1.151 89 N CA 0.371 53.372 53.050 -0.081 0.000 0.867 89 N CB -0.027 38.417 38.487 -0.071 0.000 1.043 89 N HN 0.409 nan 8.380 nan 0.000 0.516 90 G N -0.579 108.099 108.800 -0.203 0.000 2.155 90 G HA2 -0.288 3.677 3.960 0.008 0.000 0.257 90 G HA3 -0.288 3.677 3.960 0.008 0.000 0.257 90 G C -0.162 174.544 174.900 -0.323 0.000 0.983 90 G CA 0.575 45.562 45.100 -0.189 0.000 0.676 90 G HN 0.655 nan 8.290 nan 0.000 0.528 91 S N -0.767 114.641 115.700 -0.486 0.000 2.508 91 S HA 0.733 5.208 4.470 0.008 0.000 0.284 91 S C -0.098 174.062 174.600 -0.733 0.000 1.192 91 S CA -0.532 57.427 58.200 -0.401 0.000 1.070 91 S CB 0.715 63.779 63.200 -0.228 0.000 1.004 91 S HN 0.402 nan 8.310 nan 0.000 0.493 92 Y N 2.774 122.929 120.300 -0.242 0.000 2.658 92 Y HA 0.364 4.919 4.550 0.008 0.000 0.273 92 Y C 0.748 176.375 175.900 -0.454 0.000 0.992 92 Y CA -0.717 57.132 58.100 -0.419 0.000 1.105 92 Y CB 0.324 38.565 38.460 -0.366 0.000 1.188 92 Y HN 0.444 nan 8.280 nan 0.000 0.616 93 R N 0.061 120.416 120.500 -0.241 0.000 2.649 93 R HA 0.134 4.479 4.340 0.008 0.000 0.270 93 R C 1.321 177.496 176.300 -0.210 0.000 1.105 93 R CA -0.527 55.432 56.100 -0.236 0.000 1.193 93 R CB 0.741 30.963 30.300 -0.130 0.000 1.120 93 R HN 0.321 nan 8.270 nan 0.000 0.561 94 L N 1.536 122.663 121.223 -0.160 0.000 2.013 94 L HA -0.201 4.144 4.340 0.008 0.000 0.212 94 L C 1.905 178.885 176.870 0.183 0.000 1.073 94 L CA 1.840 56.729 54.840 0.081 0.000 0.753 94 L CB -0.444 41.719 42.059 0.174 0.000 0.890 94 L HN 0.587 nan 8.230 nan 0.000 0.432 95 L N -0.953 120.327 121.223 0.095 0.000 2.217 95 L HA -0.135 4.210 4.340 0.008 0.000 0.211 95 L C 2.157 179.124 176.870 0.163 0.000 1.107 95 L CA 0.797 55.735 54.840 0.163 0.000 0.783 95 L CB -0.753 41.361 42.059 0.093 0.000 0.919 95 L HN 0.349 nan 8.230 nan 0.000 0.442 96 D N -0.786 119.640 120.400 0.044 0.000 2.097 96 D HA -0.184 4.461 4.640 0.008 0.000 0.197 96 D C 2.038 178.389 176.300 0.085 0.000 0.984 96 D CA 1.177 55.169 54.000 -0.014 0.000 0.826 96 D CB -0.193 40.495 40.800 -0.187 0.000 0.973 96 D HN 0.385 nan 8.370 nan 0.000 0.460 97 H N -0.413 118.735 119.070 0.129 0.000 2.352 97 H HA -0.172 4.389 4.556 0.009 0.000 0.299 97 H C 2.094 177.597 175.328 0.291 0.000 1.097 97 H CA 1.157 57.342 56.048 0.227 0.000 1.311 97 H CB -0.414 29.497 29.762 0.248 0.000 1.377 97 H HN 0.260 nan 8.280 nan 0.000 0.504 98 Y N 1.943 122.422 120.300 0.298 0.000 2.242 98 Y HA -0.175 4.380 4.550 0.008 0.000 0.291 98 Y C 2.690 178.679 175.900 0.149 0.000 1.137 98 Y CA 1.679 59.932 58.100 0.255 0.000 1.181 98 Y CB -0.092 38.563 38.460 0.325 0.000 0.989 98 Y HN 0.020 nan 8.280 nan 0.000 0.527 99 K N -0.921 119.542 120.400 0.106 0.000 2.032 99 K HA -0.262 4.063 4.320 0.008 0.000 0.209 99 K C 1.801 178.267 176.600 -0.223 0.000 1.048 99 K CA 2.186 58.403 56.287 -0.116 0.000 0.927 99 K CB -0.600 31.789 32.500 -0.185 0.000 0.712 99 K HN 0.380 nan 8.250 nan 0.000 0.441 100 Y N 0.396 120.671 120.300 -0.041 0.000 2.263 100 Y HA -0.140 4.415 4.550 0.008 0.000 0.292 100 Y C 2.091 177.953 175.900 -0.063 0.000 1.130 100 Y CA 0.792 58.867 58.100 -0.042 0.000 1.179 100 Y CB -0.236 38.196 38.460 -0.046 0.000 0.998 100 Y HN 0.094 nan 8.280 nan 0.000 0.532 101 L N -0.024 121.212 121.223 0.022 0.000 2.017 101 L HA -0.196 4.149 4.340 0.008 0.000 0.208 101 L C 2.549 179.040 176.870 -0.631 0.000 1.073 101 L CA 2.591 57.298 54.840 -0.222 0.000 0.745 101 L CB -1.191 40.757 42.059 -0.185 0.000 0.894 101 L HN 0.413 nan 8.230 nan 0.000 0.432 102 T N -3.196 111.036 114.554 -0.537 0.000 2.821 102 T HA -0.077 4.278 4.350 0.008 0.000 0.267 102 T C 1.920 176.530 174.700 -0.149 0.000 1.046 102 T CA 0.936 62.787 62.100 -0.416 0.000 1.139 102 T CB -0.899 67.744 68.868 -0.375 0.000 0.871 102 T HN 0.337 nan 8.240 nan 0.000 0.454 103 A N 0.626 123.383 122.820 -0.104 0.000 1.908 103 A HA -0.026 4.299 4.320 0.008 0.000 0.218 103 A C 2.056 179.690 177.584 0.083 0.000 1.181 103 A CA 1.579 53.613 52.037 -0.005 0.000 0.627 103 A CB -1.424 17.561 19.000 -0.025 0.000 0.818 103 A HN 0.769 nan 8.150 nan 0.000 0.445 104 W N 0.113 121.351 121.300 -0.104 0.000 2.358 104 W HA -0.140 4.525 4.660 0.008 0.000 0.303 104 W C 1.600 178.147 176.519 0.046 0.000 1.208 104 W CA 1.656 58.969 57.345 -0.054 0.000 1.274 104 W CB -0.536 28.875 29.460 -0.081 0.000 1.138 104 W HN 0.282 nan 8.180 nan 0.000 0.515 105 F N 1.518 121.367 119.950 -0.168 0.000 2.120 105 F HA -0.222 4.311 4.527 0.009 0.000 0.300 105 F C 2.400 178.035 175.800 -0.274 0.000 1.095 105 F CA 1.739 59.523 58.000 -0.360 0.000 1.249 105 F CB -1.523 37.355 39.000 -0.204 0.000 0.995 105 F HN -0.033 nan 8.300 nan 0.000 0.480 106 E N 0.096 120.337 120.200 0.068 0.000 2.273 106 E HA -0.181 4.174 4.350 0.008 0.000 0.198 106 E C 2.099 178.677 176.600 -0.037 0.000 1.002 106 E CA 0.922 57.337 56.400 0.025 0.000 0.828 106 E CB -0.374 29.352 29.700 0.043 0.000 0.747 106 E HN 0.420 nan 8.360 nan 0.000 0.491 107 L N -0.054 121.114 121.223 -0.093 0.000 2.640 107 L HA 0.126 4.471 4.340 0.008 0.000 0.230 107 L C 1.836 178.600 176.870 -0.177 0.000 1.123 107 L CA -0.069 54.713 54.840 -0.098 0.000 0.900 107 L CB 0.197 42.230 42.059 -0.044 0.000 1.146 107 L HN -0.013 nan 8.230 nan 0.000 0.484 108 L N -0.202 120.853 121.223 -0.280 0.000 2.607 108 L HA 0.128 4.473 4.340 0.008 0.000 0.228 108 L C 0.503 177.251 176.870 -0.203 0.000 1.123 108 L CA -0.124 54.514 54.840 -0.337 0.000 0.890 108 L CB -0.165 41.548 42.059 -0.577 0.000 1.103 108 L HN 0.343 nan 8.230 nan 0.000 0.468 109 N N 1.319 119.935 118.700 -0.140 0.000 2.714 109 N HA -0.212 4.533 4.740 0.008 0.000 0.253 109 N C -0.444 174.994 175.510 -0.120 0.000 1.024 109 N CA 0.479 53.468 53.050 -0.101 0.000 0.726 109 N CB -1.177 37.267 38.487 -0.072 0.000 0.908 109 N HN 0.255 nan 8.380 nan 0.000 0.542 110 L N 0.305 121.438 121.223 -0.150 0.000 2.453 110 L HA 0.476 4.821 4.340 0.008 0.000 0.261 110 L C -0.924 175.876 176.870 -0.117 0.000 1.179 110 L CA -1.439 53.297 54.840 -0.173 0.000 0.813 110 L CB 0.111 42.021 42.059 -0.248 0.000 1.110 110 L HN 0.231 nan 8.230 nan 0.000 0.466 111 P HA 0.093 nan 4.420 nan 0.000 0.275 111 P C -0.052 177.212 177.300 -0.061 0.000 1.266 111 P CA -0.557 62.497 63.100 -0.076 0.000 0.793 111 P CB 0.850 32.505 31.700 -0.077 0.000 1.074 112 K N 0.670 121.050 120.400 -0.033 0.000 2.009 112 K HA -0.100 4.225 4.320 0.008 0.000 0.210 112 K C 0.509 177.109 176.600 -0.001 0.000 1.049 112 K CA 1.791 58.073 56.287 -0.008 0.000 0.929 112 K CB -0.243 32.257 32.500 -0.001 0.000 0.714 112 K HN 0.325 nan 8.250 nan 0.000 0.440 113 K N 0.595 120.984 120.400 -0.019 0.000 2.274 113 K HA 0.326 4.651 4.320 0.008 0.000 0.262 113 K C -0.643 175.915 176.600 -0.071 0.000 0.961 113 K CA -0.528 55.754 56.287 -0.009 0.000 0.833 113 K CB 1.700 34.202 32.500 0.002 0.000 1.102 113 K HN 0.053 nan 8.250 nan 0.000 0.436 114 I N 3.393 123.905 120.570 -0.097 0.000 2.562 114 I HA 0.413 4.588 4.170 0.008 0.000 0.301 114 I C -0.033 175.910 176.117 -0.290 0.000 1.003 114 I CA -0.955 60.167 61.300 -0.297 0.000 1.127 114 I CB 1.624 39.291 38.000 -0.555 0.000 1.304 114 I HN 0.354 nan 8.210 nan 0.000 0.446 115 I N 4.484 124.823 120.570 -0.385 0.000 2.354 115 I HA 0.340 4.515 4.170 0.008 0.000 0.292 115 I C -0.954 174.869 176.117 -0.491 0.000 0.989 115 I CA -0.323 60.820 61.300 -0.262 0.000 1.188 115 I CB 0.940 38.846 38.000 -0.157 0.000 1.342 115 I HN 0.290 nan 8.210 nan 0.000 0.457 116 F N 5.307 125.200 119.950 -0.094 0.000 2.443 116 F HA 0.533 5.065 4.527 0.008 0.000 0.335 116 F C -0.024 175.665 175.800 -0.184 0.000 1.104 116 F CA -0.752 57.161 58.000 -0.144 0.000 1.013 116 F CB 1.838 40.804 39.000 -0.056 0.000 1.136 116 F HN -0.012 nan 8.300 nan 0.000 0.470 117 V N 2.391 122.203 119.914 -0.169 0.000 2.407 117 V HA 0.789 4.914 4.120 0.008 0.000 0.291 117 V C -0.021 176.036 176.094 -0.062 0.000 1.018 117 V CA -0.667 61.487 62.300 -0.244 0.000 0.842 117 V CB 1.346 32.714 31.823 -0.758 0.000 0.996 117 V HN 0.898 nan 8.190 nan 0.000 0.426 118 G N 2.271 111.145 108.800 0.124 0.000 2.591 118 G HA2 0.617 4.582 3.960 0.008 0.000 0.306 118 G HA3 0.617 4.582 3.960 0.008 0.000 0.306 118 G C -1.592 173.511 174.900 0.339 0.000 1.334 118 G CA -0.425 44.798 45.100 0.205 0.000 0.981 118 G HN 0.735 nan 8.290 nan 0.000 0.491 119 H N 1.627 120.866 119.070 0.283 0.000 2.600 119 H HA 0.430 4.991 4.556 0.008 0.000 0.357 119 H C 0.301 175.646 175.328 0.028 0.000 1.106 119 H CA 0.371 56.503 56.048 0.140 0.000 1.193 119 H CB 2.309 32.154 29.762 0.137 0.000 1.594 119 H HN 0.808 nan 8.280 nan 0.000 0.526 120 D N 2.536 122.629 120.400 -0.513 0.000 3.528 120 D HA -0.334 4.311 4.640 0.008 0.000 0.163 120 D C 0.578 176.653 176.300 -0.376 0.000 1.069 120 D CA 2.279 55.994 54.000 -0.474 0.000 1.082 120 D CB -1.043 39.467 40.800 -0.484 0.000 0.538 120 D HN 0.668 nan 8.370 nan 0.000 0.579 121 W N 0.263 121.314 121.300 -0.415 0.000 2.465 121 W HA 0.183 4.849 4.660 0.009 0.000 0.268 121 W C 2.455 178.719 176.519 -0.424 0.000 1.242 121 W CA 0.646 57.642 57.345 -0.582 0.000 1.248 121 W CB -0.475 28.101 29.460 -1.473 0.000 1.118 121 W HN 0.435 nan 8.180 nan 0.000 0.587 122 G N 0.390 109.137 108.800 -0.090 0.000 2.450 122 G HA2 -0.251 3.714 3.960 0.008 0.000 0.220 122 G HA3 -0.251 3.714 3.960 0.008 0.000 0.220 122 G C 1.648 176.518 174.900 -0.049 0.000 1.130 122 G CA 1.270 46.382 45.100 0.019 0.000 0.760 122 G HN 0.304 nan 8.290 nan 0.000 0.557 123 A N 1.163 123.878 122.820 -0.176 0.000 1.898 123 A HA 0.349 4.674 4.320 0.008 0.000 0.216 123 A C 2.842 179.941 177.584 -0.809 0.000 1.181 123 A CA 2.039 53.750 52.037 -0.544 0.000 0.620 123 A CB -0.835 17.889 19.000 -0.460 0.000 0.819 123 A HN 0.786 nan 8.150 nan 0.000 0.442 124 A N -0.112 122.527 122.820 -0.301 0.000 1.917 124 A HA -0.137 4.188 4.320 0.008 0.000 0.219 124 A C 2.178 179.801 177.584 0.065 0.000 1.182 124 A CA 1.688 53.740 52.037 0.024 0.000 0.633 124 A CB -0.671 18.570 19.000 0.402 0.000 0.819 124 A HN 0.484 nan 8.150 nan 0.000 0.448 125 L N -1.058 120.245 121.223 0.132 0.000 2.056 125 L HA -0.181 4.164 4.340 0.008 0.000 0.207 125 L C 3.101 180.055 176.870 0.141 0.000 1.078 125 L CA 1.022 56.022 54.840 0.267 0.000 0.749 125 L CB -0.491 41.764 42.059 0.326 0.000 0.901 125 L HN 0.450 nan 8.230 nan 0.000 0.433 126 A N -0.176 122.559 122.820 -0.142 0.000 1.898 126 A HA -0.186 4.139 4.320 0.008 0.000 0.216 126 A C 1.998 179.459 177.584 -0.205 0.000 1.181 126 A CA 1.374 53.168 52.037 -0.405 0.000 0.620 126 A CB -0.659 18.067 19.000 -0.456 0.000 0.819 126 A HN 0.280 nan 8.150 nan 0.000 0.442 127 F N -0.528 119.260 119.950 -0.272 0.000 2.134 127 F HA -0.088 4.445 4.527 0.009 0.000 0.299 127 F C 2.270 177.921 175.800 -0.248 0.000 1.097 127 F CA 1.341 59.064 58.000 -0.461 0.000 1.264 127 F CB -1.352 36.902 39.000 -1.244 0.000 1.001 127 F HN 0.482 nan 8.300 nan 0.000 0.479 128 H N -1.294 117.760 119.070 -0.025 0.000 2.357 128 H HA -0.209 4.352 4.556 0.008 0.000 0.301 128 H C 2.191 177.651 175.328 0.221 0.000 1.082 128 H CA 1.865 58.010 56.048 0.161 0.000 1.342 128 H CB -0.745 29.039 29.762 0.035 0.000 1.389 128 H HN 0.242 nan 8.280 nan 0.000 0.511 129 Y N 0.514 120.926 120.300 0.186 0.000 2.128 129 Y HA -0.246 4.308 4.550 0.008 0.000 0.284 129 Y C 2.612 178.626 175.900 0.190 0.000 1.154 129 Y CA 2.048 60.325 58.100 0.295 0.000 1.149 129 Y CB -0.804 37.746 38.460 0.150 0.000 0.976 129 Y HN 0.308 nan 8.280 nan 0.000 0.505 130 A N -0.444 122.473 122.820 0.162 0.000 1.908 130 A HA -0.283 4.042 4.320 0.008 0.000 0.218 130 A C 2.136 179.586 177.584 -0.223 0.000 1.181 130 A CA 1.829 53.933 52.037 0.112 0.000 0.627 130 A CB -1.670 17.523 19.000 0.321 0.000 0.818 130 A HN 0.724 nan 8.150 nan 0.000 0.445 131 Y N 0.908 120.975 120.300 -0.390 0.000 2.165 131 Y HA -0.183 4.372 4.550 0.008 0.000 0.286 131 Y C 2.016 177.624 175.900 -0.487 0.000 1.155 131 Y CA 2.208 59.919 58.100 -0.648 0.000 1.164 131 Y CB -0.169 38.165 38.460 -0.209 0.000 0.978 131 Y HN 0.479 nan 8.280 nan 0.000 0.513 132 E N -1.582 118.352 120.200 -0.444 0.000 2.479 132 E HA -0.017 4.339 4.350 0.008 0.000 0.193 132 E C -0.319 175.793 176.600 -0.814 0.000 1.049 132 E CA 0.326 56.367 56.400 -0.599 0.000 0.870 132 E CB 0.071 29.502 29.700 -0.449 0.000 0.944 132 E HN 0.599 nan 8.360 nan 0.000 0.492 133 H N -0.237 118.542 119.070 -0.484 0.000 2.597 133 H HA 0.182 4.743 4.556 0.008 0.000 0.225 133 H C 0.204 175.389 175.328 -0.238 0.000 1.422 133 H CA -0.199 55.612 56.048 -0.395 0.000 1.335 133 H CB 0.281 29.647 29.762 -0.660 0.000 1.783 133 H HN -0.025 nan 8.280 nan 0.000 0.513 134 Q N 0.636 120.330 119.800 -0.177 0.000 2.364 134 Q HA -0.117 4.228 4.340 0.008 0.000 0.207 134 Q C 1.062 177.082 176.000 0.034 0.000 0.970 134 Q CA 1.315 57.065 55.803 -0.090 0.000 0.888 134 Q CB 0.303 28.947 28.738 -0.156 0.000 0.951 134 Q HN 0.659 nan 8.270 nan 0.000 0.469 135 D N -0.505 119.905 120.400 0.017 0.000 2.349 135 D HA -0.091 4.554 4.640 0.008 0.000 0.215 135 D C 1.100 177.449 176.300 0.081 0.000 1.016 135 D CA 0.308 54.334 54.000 0.043 0.000 0.870 135 D CB 0.141 40.951 40.800 0.016 0.000 0.917 135 D HN 0.057 nan 8.370 nan 0.000 0.524 136 R N 0.463 121.041 120.500 0.131 0.000 2.432 136 R HA 0.247 4.592 4.340 0.008 0.000 0.260 136 R C 0.013 176.446 176.300 0.222 0.000 0.935 136 R CA -0.275 55.932 56.100 0.178 0.000 1.080 136 R CB 0.892 31.352 30.300 0.267 0.000 1.155 136 R HN 0.192 nan 8.270 nan 0.000 0.531 137 I N 0.845 121.543 120.570 0.214 0.000 2.355 137 I HA 0.257 4.432 4.170 0.008 0.000 0.288 137 I C 1.139 177.348 176.117 0.154 0.000 0.999 137 I CA -0.571 60.881 61.300 0.252 0.000 1.163 137 I CB 1.973 40.168 38.000 0.324 0.000 1.316 137 I HN -0.100 nan 8.210 nan 0.000 0.454 138 K N 4.528 124.989 120.400 0.102 0.000 2.168 138 K HA 0.446 4.772 4.320 0.008 0.000 0.201 138 K C 0.421 177.061 176.600 0.067 0.000 1.049 138 K CA 0.698 57.013 56.287 0.047 0.000 0.974 138 K CB 0.675 33.166 32.500 -0.016 0.000 0.792 138 K HN 0.801 nan 8.250 nan 0.000 0.463 139 A N 0.348 123.239 122.820 0.119 0.000 2.608 139 A HA 0.563 4.888 4.320 0.008 0.000 0.292 139 A C -1.650 176.106 177.584 0.287 0.000 1.066 139 A CA -0.804 51.358 52.037 0.207 0.000 0.676 139 A CB 1.032 20.131 19.000 0.166 0.000 1.277 139 A HN 0.142 nan 8.150 nan 0.000 0.413 140 I N 1.280 122.054 120.570 0.339 0.000 2.499 140 I HA 0.447 4.622 4.170 0.008 0.000 0.288 140 I C -0.857 175.416 176.117 0.261 0.000 1.048 140 I CA -0.970 60.517 61.300 0.312 0.000 1.062 140 I CB 2.056 40.242 38.000 0.311 0.000 1.238 140 I HN 0.359 nan 8.210 nan 0.000 0.426 141 V N 5.992 126.009 119.914 0.173 0.000 2.427 141 V HA 0.496 4.621 4.120 0.008 0.000 0.286 141 V C -0.284 175.943 176.094 0.221 0.000 1.034 141 V CA -0.419 61.915 62.300 0.056 0.000 0.893 141 V CB 1.251 33.036 31.823 -0.062 0.000 0.982 141 V HN 0.760 nan 8.190 nan 0.000 0.452 142 H N 4.322 123.437 119.070 0.075 0.000 2.985 142 H HA 0.834 5.394 4.556 0.008 0.000 0.360 142 H C -1.145 174.192 175.328 0.015 0.000 1.221 142 H CA -1.507 54.627 56.048 0.143 0.000 1.121 142 H CB 2.228 32.185 29.762 0.324 0.000 1.854 142 H HN 0.681 nan 8.280 nan 0.000 0.551 143 M N -0.017 119.597 119.600 0.023 0.000 2.426 143 M HA 0.304 4.789 4.480 0.008 0.000 0.289 143 M C -1.289 175.028 176.300 0.029 0.000 1.168 143 M CA -0.674 54.490 55.300 -0.227 0.000 0.933 143 M CB 2.741 35.238 32.600 -0.171 0.000 1.750 143 M HN 0.603 nan 8.290 nan 0.000 0.494 144 E N 1.060 121.270 120.200 0.017 0.000 2.199 144 E HA -0.144 4.211 4.350 0.008 0.000 0.208 144 E C -0.848 175.746 176.600 -0.010 0.000 1.310 144 E CA 1.388 57.794 56.400 0.011 0.000 0.709 144 E CB -1.315 28.240 29.700 -0.243 0.000 1.127 144 E HN 0.869 nan 8.360 nan 0.000 0.354 145 S N -2.252 113.561 115.700 0.188 0.000 2.621 145 S HA 0.586 5.061 4.470 0.008 0.000 0.302 145 S C 0.336 175.032 174.600 0.160 0.000 1.093 145 S CA -0.994 57.319 58.200 0.187 0.000 1.017 145 S CB 2.523 66.043 63.200 0.533 0.000 1.077 145 S HN 0.014 nan 8.310 nan 0.000 0.517 146 V N 3.337 123.274 119.914 0.038 0.000 2.287 146 V HA 0.075 4.200 4.120 0.008 0.000 0.246 146 V C 1.353 177.684 176.094 0.396 0.000 1.165 146 V CA -0.099 62.209 62.300 0.013 0.000 1.088 146 V CB -0.510 31.096 31.823 -0.361 0.000 1.242 146 V HN 0.870 nan 8.190 nan 0.000 0.497 147 V N -0.164 119.959 119.914 0.348 0.000 2.878 147 V HA 0.280 4.405 4.120 0.008 0.000 0.250 147 V C 0.592 176.878 176.094 0.320 0.000 1.075 147 V CA 0.957 63.501 62.300 0.407 0.000 1.096 147 V CB 0.106 32.063 31.823 0.222 0.000 0.724 147 V HN 0.695 nan 8.190 nan 0.000 0.467 148 D N -1.016 119.479 120.400 0.158 0.000 2.639 148 D HA 0.411 5.056 4.640 0.008 0.000 0.271 148 D C -0.613 175.685 176.300 -0.003 0.000 1.254 148 D CA 0.218 54.248 54.000 0.051 0.000 0.810 148 D CB 2.371 43.188 40.800 0.028 0.000 1.351 148 D HN 0.240 nan 8.370 nan 0.000 0.427 149 V N -0.613 119.276 119.914 -0.041 0.000 3.376 149 V HA 0.475 4.600 4.120 0.008 0.000 0.303 149 V C 0.092 176.171 176.094 -0.025 0.000 1.100 149 V CA -0.297 61.981 62.300 -0.036 0.000 1.126 149 V CB 0.507 32.300 31.823 -0.050 0.000 1.085 149 V HN 0.365 nan 8.190 nan 0.000 0.480 150 I N 2.185 122.740 120.570 -0.025 0.000 2.390 150 I HA 0.447 4.622 4.170 0.008 0.000 0.283 150 I C 0.722 176.814 176.117 -0.042 0.000 1.016 150 I CA -0.239 61.041 61.300 -0.033 0.000 1.151 150 I CB 0.369 38.344 38.000 -0.043 0.000 1.293 150 I HN 0.865 nan 8.210 nan 0.000 0.458 151 E N 2.550 122.725 120.200 -0.041 0.000 2.079 151 E HA 0.031 4.386 4.350 0.008 0.000 0.191 151 E C 0.787 177.358 176.600 -0.050 0.000 0.961 151 E CA 0.480 56.855 56.400 -0.042 0.000 0.823 151 E CB 0.314 29.992 29.700 -0.037 0.000 0.789 151 E HN 0.527 nan 8.360 nan 0.000 0.459 156 W N 4.556 125.469 121.300 -0.646 0.000 1.950 156 W HA 0.375 5.039 4.660 0.008 0.000 0.289 156 W C -2.376 174.024 176.519 -0.198 0.000 0.883 156 W CA -2.392 54.679 57.345 -0.457 0.000 2.031 156 W CB 0.499 29.832 29.460 -0.211 0.000 2.266 156 W HN 0.042 nan 8.180 nan 0.000 0.400 157 P HA -0.145 nan 4.420 nan 0.000 0.215 157 P C 0.329 177.635 177.300 0.009 0.000 1.153 157 P CA 1.654 64.758 63.100 0.008 0.000 0.853 157 P CB 0.469 32.168 31.700 -0.001 0.000 0.788 158 D N -0.857 119.600 120.400 0.094 0.000 2.561 158 D HA 0.125 4.770 4.640 0.008 0.000 0.232 158 D C 1.450 177.729 176.300 -0.036 0.000 1.198 158 D CA -0.180 53.854 54.000 0.058 0.000 0.826 158 D CB -0.862 40.010 40.800 0.120 0.000 0.992 158 D HN 0.156 nan 8.370 nan 0.000 0.490 159 I N 0.246 120.605 120.570 -0.352 0.000 2.264 159 I HA -0.279 3.896 4.170 0.008 0.000 0.248 159 I C 1.773 177.647 176.117 -0.406 0.000 1.111 159 I CA 1.445 62.222 61.300 -0.871 0.000 1.382 159 I CB 0.334 37.608 38.000 -1.210 0.000 1.060 159 I HN 0.030 nan 8.210 nan 0.000 0.418 160 E N 0.428 120.490 120.200 -0.230 0.000 2.077 160 E HA -0.264 4.091 4.350 0.008 0.000 0.193 160 E C 2.019 178.579 176.600 -0.066 0.000 0.989 160 E CA 1.593 57.916 56.400 -0.128 0.000 0.800 160 E CB -0.095 29.552 29.700 -0.087 0.000 0.746 160 E HN 0.631 nan 8.360 nan 0.000 0.452 161 E N 0.576 120.754 120.200 -0.036 0.000 2.150 161 E HA -0.161 4.194 4.350 0.008 0.000 0.193 161 E C 1.603 178.225 176.600 0.037 0.000 0.985 161 E CA 0.854 57.258 56.400 0.008 0.000 0.814 161 E CB 0.051 29.768 29.700 0.028 0.000 0.752 161 E HN 0.189 nan 8.360 nan 0.000 0.466 162 D N 0.574 121.011 120.400 0.061 0.000 2.144 162 D HA -0.101 4.544 4.640 0.008 0.000 0.200 162 D C 1.833 178.203 176.300 0.118 0.000 0.978 162 D CA 0.724 54.812 54.000 0.147 0.000 0.833 162 D CB 0.042 41.045 40.800 0.339 0.000 0.961 162 D HN 0.112 nan 8.370 nan 0.000 0.470 163 I N 0.946 121.538 120.570 0.037 0.000 2.500 163 I HA -0.066 4.109 4.170 0.008 0.000 0.252 163 I C 2.382 178.526 176.117 0.046 0.000 1.142 163 I CA 0.380 61.709 61.300 0.048 0.000 1.451 163 I CB -1.216 36.774 38.000 -0.018 0.000 1.093 163 I HN -0.139 nan 8.210 nan 0.000 0.430 164 A N 1.227 124.060 122.820 0.022 0.000 1.883 164 A HA -0.243 4.082 4.320 0.008 0.000 0.217 164 A C 2.346 179.950 177.584 0.033 0.000 1.186 164 A CA 1.733 53.783 52.037 0.022 0.000 0.624 164 A CB -0.981 18.025 19.000 0.011 0.000 0.822 164 A HN 0.369 nan 8.150 nan 0.000 0.444 165 L N -0.783 120.464 121.223 0.040 0.000 1.989 165 L HA -0.127 4.219 4.340 0.008 0.000 0.211 165 L C 2.221 179.118 176.870 0.045 0.000 1.071 165 L CA 2.148 57.008 54.840 0.033 0.000 0.749 165 L CB -0.490 41.584 42.059 0.026 0.000 0.890 165 L HN 0.343 nan 8.230 nan 0.000 0.431 166 I N -0.537 120.084 120.570 0.086 0.000 2.493 166 I HA -0.247 3.928 4.170 0.008 0.000 0.254 166 I C 2.234 178.414 176.117 0.105 0.000 1.160 166 I CA 1.413 62.789 61.300 0.127 0.000 1.445 166 I CB -0.355 37.791 38.000 0.244 0.000 1.086 166 I HN 0.251 nan 8.210 nan 0.000 0.433 167 K N -0.041 120.406 120.400 0.079 0.000 2.432 167 K HA 0.035 4.360 4.320 0.008 0.000 0.196 167 K C 1.142 177.767 176.600 0.041 0.000 1.038 167 K CA 0.562 56.884 56.287 0.058 0.000 0.986 167 K CB -0.098 32.430 32.500 0.047 0.000 0.782 167 K HN 0.457 nan 8.250 nan 0.000 0.485 168 S N 0.460 116.182 115.700 0.036 0.000 2.661 168 S HA 0.090 4.565 4.470 0.008 0.000 0.265 168 S C 1.070 175.684 174.600 0.023 0.000 1.225 168 S CA -0.659 57.555 58.200 0.024 0.000 0.986 168 S CB 0.997 64.207 63.200 0.016 0.000 1.008 168 S HN -0.025 nan 8.310 nan 0.000 0.565 169 E N 0.318 120.528 120.200 0.016 0.000 2.265 169 E HA -0.118 4.237 4.350 0.008 0.000 0.196 169 E C 1.727 178.333 176.600 0.011 0.000 0.996 169 E CA 1.039 57.449 56.400 0.015 0.000 0.832 169 E CB -0.423 29.284 29.700 0.011 0.000 0.756 169 E HN 0.796 nan 8.360 nan 0.000 0.491 170 E N 0.371 120.573 120.200 0.003 0.000 2.153 170 E HA -0.091 4.264 4.350 0.008 0.000 0.194 170 E C 2.032 178.624 176.600 -0.015 0.000 0.988 170 E CA 1.254 57.647 56.400 -0.012 0.000 0.811 170 E CB -0.646 29.039 29.700 -0.024 0.000 0.746 170 E HN 0.272 nan 8.360 nan 0.000 0.466 171 G N 0.742 109.548 108.800 0.010 0.000 2.442 171 G HA2 -0.279 3.686 3.960 0.008 0.000 0.219 171 G HA3 -0.279 3.686 3.960 0.008 0.000 0.219 171 G C 1.366 176.299 174.900 0.055 0.000 1.141 171 G CA 0.852 45.977 45.100 0.041 0.000 0.763 171 G HN 0.263 nan 8.290 nan 0.000 0.554 172 E N 0.809 121.037 120.200 0.045 0.000 2.051 172 E HA -0.117 4.238 4.350 0.008 0.000 0.192 172 E C 2.489 179.110 176.600 0.034 0.000 0.991 172 E CA 0.904 57.331 56.400 0.045 0.000 0.799 172 E CB -0.222 29.499 29.700 0.035 0.000 0.748 172 E HN 0.428 nan 8.360 nan 0.000 0.449 173 K N 0.314 120.724 120.400 0.016 0.000 2.057 173 K HA -0.045 4.280 4.320 0.008 0.000 0.206 173 K C 2.320 178.919 176.600 -0.002 0.000 1.050 173 K CA 1.085 57.376 56.287 0.006 0.000 0.935 173 K CB -0.189 32.307 32.500 -0.006 0.000 0.715 173 K HN 0.102 nan 8.250 nan 0.000 0.439 174 M N 0.320 119.902 119.600 -0.031 0.000 2.108 174 M HA -0.185 4.300 4.480 0.008 0.000 0.261 174 M C 2.162 178.472 176.300 0.017 0.000 1.066 174 M CA 1.506 56.761 55.300 -0.075 0.000 1.107 174 M CB -0.101 32.368 32.600 -0.218 0.000 1.356 174 M HN -0.047 nan 8.290 nan 0.000 0.406 175 V N -0.447 119.506 119.914 0.064 0.000 2.490 175 V HA -0.065 4.060 4.120 0.008 0.000 0.238 175 V C 2.092 178.234 176.094 0.080 0.000 1.056 175 V CA 0.829 63.199 62.300 0.117 0.000 1.075 175 V CB -0.431 31.514 31.823 0.203 0.000 0.746 175 V HN 0.389 nan 8.190 nan 0.000 0.479 176 L N -0.156 121.107 121.223 0.065 0.000 2.093 176 L HA -0.116 4.229 4.340 0.008 0.000 0.208 176 L C 2.540 179.442 176.870 0.053 0.000 1.085 176 L CA 1.657 56.531 54.840 0.055 0.000 0.755 176 L CB -0.542 41.546 42.059 0.050 0.000 0.904 176 L HN 0.419 nan 8.230 nan 0.000 0.435 177 E N -0.159 120.069 120.200 0.046 0.000 2.102 177 E HA -0.039 4.316 4.350 0.008 0.000 0.190 177 E C 1.244 177.873 176.600 0.048 0.000 0.971 177 E CA 0.580 57.005 56.400 0.042 0.000 0.821 177 E CB 0.154 29.872 29.700 0.029 0.000 0.777 177 E HN 0.490 nan 8.360 nan 0.000 0.460 178 N N 0.767 119.498 118.700 0.050 0.000 2.205 178 N HA -0.021 4.725 4.740 0.008 0.000 0.201 178 N C -0.125 175.436 175.510 0.085 0.000 1.128 178 N CA 0.048 53.134 53.050 0.060 0.000 0.867 178 N CB 0.492 39.006 38.487 0.044 0.000 0.996 178 N HN 0.009 nan 8.380 nan 0.000 0.503 179 N N 0.603 119.355 118.700 0.087 0.000 2.740 179 N HA -0.228 4.517 4.740 0.008 0.000 0.248 179 N C 0.610 176.172 175.510 0.087 0.000 1.062 179 N CA -0.053 53.049 53.050 0.087 0.000 0.704 179 N CB -1.625 36.918 38.487 0.094 0.000 0.968 179 N HN 0.226 nan 8.380 nan 0.000 0.547 180 F N 0.187 120.064 119.950 -0.122 0.000 2.091 180 F HA -0.147 4.385 4.527 0.008 0.000 0.299 180 F C 1.670 177.299 175.800 -0.285 0.000 1.103 180 F CA 1.902 59.740 58.000 -0.271 0.000 1.228 180 F CB -0.450 38.257 39.000 -0.488 0.000 0.984 180 F HN 0.212 nan 8.300 nan 0.000 0.477 181 F N -0.743 119.162 119.950 -0.074 0.000 2.234 181 F HA -0.075 4.457 4.527 0.009 0.000 0.296 181 F C 2.303 178.015 175.800 -0.147 0.000 1.089 181 F CA 1.173 59.062 58.000 -0.186 0.000 1.343 181 F CB -1.097 37.896 39.000 -0.012 0.000 1.040 181 F HN -0.209 nan 8.300 nan 0.000 0.498 182 V N -0.461 119.489 119.914 0.062 0.000 2.446 182 V HA -0.153 3.972 4.120 0.008 0.000 0.244 182 V C 1.909 178.088 176.094 0.142 0.000 1.039 182 V CA 1.691 64.029 62.300 0.063 0.000 1.045 182 V CB -0.392 31.473 31.823 0.070 0.000 0.681 182 V HN 0.270 nan 8.190 nan 0.000 0.459 183 E N -0.714 119.559 120.200 0.121 0.000 2.340 183 E HA -0.021 4.334 4.350 0.008 0.000 0.194 183 E C 1.917 178.509 176.600 -0.014 0.000 0.996 183 E CA 1.109 57.621 56.400 0.188 0.000 0.869 183 E CB 0.327 30.132 29.700 0.175 0.000 0.835 183 E HN 0.551 nan 8.360 nan 0.000 0.493 184 T N -0.247 114.216 114.554 -0.152 0.000 3.151 184 T HA 0.023 4.378 4.350 0.008 0.000 0.239 184 T C 2.039 176.532 174.700 -0.346 0.000 0.979 184 T CA 0.139 62.082 62.100 -0.263 0.000 1.194 184 T CB 0.041 68.726 68.868 -0.305 0.000 0.982 184 T HN -0.102 nan 8.240 nan 0.000 0.428 185 V N 2.449 122.067 119.914 -0.493 0.000 2.283 185 V HA -0.060 4.065 4.120 0.008 0.000 0.243 185 V C 2.441 178.453 176.094 -0.136 0.000 1.039 185 V CA 1.243 63.322 62.300 -0.368 0.000 1.016 185 V CB -0.760 30.862 31.823 -0.335 0.000 0.650 185 V HN 0.275 nan 8.190 nan 0.000 0.449 186 L N 1.986 123.163 121.223 -0.077 0.000 1.963 186 L HA -0.128 4.218 4.340 0.008 0.000 0.220 186 L C -0.005 176.772 176.870 -0.155 0.000 1.076 186 L CA 2.790 57.541 54.840 -0.149 0.000 0.772 186 L CB -1.960 39.906 42.059 -0.321 0.000 0.892 186 L HN 0.282 nan 8.230 nan 0.000 0.435 187 P HA -0.125 nan 4.420 nan 0.000 0.220 187 P C 1.873 179.087 177.300 -0.143 0.000 1.148 187 P CA 1.820 64.829 63.100 -0.150 0.000 0.803 187 P CB -0.415 31.138 31.700 -0.245 0.000 0.782 188 S N -0.554 115.047 115.700 -0.165 0.000 2.442 188 S HA -0.082 4.393 4.470 0.008 0.000 0.236 188 S C 1.468 175.947 174.600 -0.201 0.000 1.007 188 S CA 0.863 58.944 58.200 -0.199 0.000 0.965 188 S CB -0.769 62.277 63.200 -0.258 0.000 0.773 188 S HN 0.024 nan 8.310 nan 0.000 0.504 189 K N 0.740 121.083 120.400 -0.094 0.000 2.498 189 K HA 0.462 4.787 4.320 0.008 0.000 0.207 189 K C -0.488 176.190 176.600 0.129 0.000 1.033 189 K CA -0.071 56.198 56.287 -0.030 0.000 1.138 189 K CB 0.254 32.766 32.500 0.020 0.000 0.860 189 K HN 0.483 nan 8.250 nan 0.000 0.490 190 I N 0.858 121.457 120.570 0.047 0.000 2.433 190 I HA 0.243 4.418 4.170 0.008 0.000 0.292 190 I C 1.451 177.551 176.117 -0.028 0.000 1.001 190 I CA -0.413 60.904 61.300 0.029 0.000 1.119 190 I CB 1.846 39.843 38.000 -0.005 0.000 1.289 190 I HN -0.140 nan 8.210 nan 0.000 0.438 191 M N 4.282 123.869 119.600 -0.023 0.000 2.200 191 M HA 0.001 4.486 4.480 0.008 0.000 0.265 191 M C 1.174 177.442 176.300 -0.054 0.000 1.066 191 M CA 1.232 56.508 55.300 -0.039 0.000 1.127 191 M CB -0.235 32.350 32.600 -0.025 0.000 1.379 191 M HN 0.557 nan 8.290 nan 0.000 0.420 192 R N 0.943 121.415 120.500 -0.046 0.000 2.583 192 R HA 0.286 4.631 4.340 0.008 0.000 0.268 192 R C -0.162 176.083 176.300 -0.091 0.000 1.101 192 R CA -0.662 55.403 56.100 -0.059 0.000 1.180 192 R CB 0.596 30.881 30.300 -0.026 0.000 1.128 192 R HN -0.184 nan 8.270 nan 0.000 0.568 193 K N 2.088 122.396 120.400 -0.153 0.000 2.248 193 K HA 0.218 4.543 4.320 0.008 0.000 0.281 193 K C -0.187 176.398 176.600 -0.026 0.000 1.054 193 K CA -0.418 55.732 56.287 -0.230 0.000 0.903 193 K CB 0.773 32.882 32.500 -0.653 0.000 1.077 193 K HN 0.523 nan 8.250 nan 0.000 0.474 194 L N 3.419 124.667 121.223 0.042 0.000 2.461 194 L HA 0.021 4.366 4.340 0.008 0.000 0.272 194 L C 1.203 178.245 176.870 0.285 0.000 1.197 194 L CA -0.014 54.924 54.840 0.163 0.000 0.836 194 L CB 0.308 42.485 42.059 0.197 0.000 1.105 194 L HN 0.407 nan 8.230 nan 0.000 0.477 195 E N 3.152 123.500 120.200 0.246 0.000 2.418 195 E HA 0.010 4.365 4.350 0.008 0.000 0.261 195 E C -1.567 175.134 176.600 0.169 0.000 1.070 195 E CA -1.562 54.941 56.400 0.170 0.000 0.931 195 E CB 0.347 30.081 29.700 0.057 0.000 0.954 195 E HN 0.350 nan 8.360 nan 0.000 0.439 196 P HA -0.154 nan 4.420 nan 0.000 0.215 196 P C 0.700 178.074 177.300 0.123 0.000 1.153 196 P CA 1.380 64.561 63.100 0.135 0.000 0.853 196 P CB 0.333 32.079 31.700 0.076 0.000 0.788 197 E N -0.413 119.822 120.200 0.059 0.000 2.150 197 E HA -0.154 4.202 4.350 0.008 0.000 0.193 197 E C 1.924 178.506 176.600 -0.029 0.000 0.985 197 E CA 0.995 57.397 56.400 0.002 0.000 0.814 197 E CB -0.577 29.113 29.700 -0.017 0.000 0.752 197 E HN 0.425 nan 8.360 nan 0.000 0.466 198 E N -0.223 120.014 120.200 0.062 0.000 2.047 198 E HA -0.157 4.198 4.350 0.008 0.000 0.191 198 E C 1.760 178.414 176.600 0.090 0.000 0.987 198 E CA 0.812 57.274 56.400 0.103 0.000 0.799 198 E CB -0.214 29.606 29.700 0.200 0.000 0.752 198 E HN 0.213 nan 8.360 nan 0.000 0.449 199 F N 1.712 121.709 119.950 0.078 0.000 2.161 199 F HA -0.170 4.362 4.527 0.008 0.000 0.300 199 F C 2.169 177.993 175.800 0.040 0.000 1.089 199 F CA 1.328 59.398 58.000 0.116 0.000 1.282 199 F CB -0.345 38.701 39.000 0.077 0.000 1.010 199 F HN -0.060 nan 8.300 nan 0.000 0.485 200 A N 0.336 123.099 122.820 -0.096 0.000 1.978 200 A HA -0.073 4.252 4.320 0.008 0.000 0.220 200 A C 2.410 179.822 177.584 -0.286 0.000 1.170 200 A CA 1.704 53.633 52.037 -0.181 0.000 0.636 200 A CB -1.517 17.454 19.000 -0.048 0.000 0.810 200 A HN 0.493 nan 8.150 nan 0.000 0.448 201 A N -1.699 120.837 122.820 -0.474 0.000 1.969 201 A HA -0.017 4.308 4.320 0.008 0.000 0.218 201 A C 2.015 179.243 177.584 -0.592 0.000 1.169 201 A CA 1.444 53.033 52.037 -0.747 0.000 0.635 201 A CB -0.636 17.308 19.000 -1.759 0.000 0.810 201 A HN 0.568 nan 8.150 nan 0.000 0.445 202 Y N -1.238 118.788 120.300 -0.457 0.000 2.286 202 Y HA 0.000 4.555 4.550 0.008 0.000 0.293 202 Y C 2.119 177.843 175.900 -0.293 0.000 1.124 202 Y CA 0.987 58.889 58.100 -0.330 0.000 1.178 202 Y CB -0.386 37.873 38.460 -0.335 0.000 1.010 202 Y HN 0.323 nan 8.280 nan 0.000 0.536 203 L N 0.350 121.360 121.223 -0.355 0.000 2.109 203 L HA -0.104 4.241 4.340 0.008 0.000 0.207 203 L C 2.201 179.015 176.870 -0.094 0.000 1.086 203 L CA 1.701 56.389 54.840 -0.254 0.000 0.760 203 L CB -0.727 41.087 42.059 -0.408 0.000 0.910 203 L HN 0.113 nan 8.230 nan 0.000 0.437 204 E N 0.192 120.327 120.200 -0.108 0.000 2.065 204 E HA -0.212 4.143 4.350 0.008 0.000 0.201 204 E C -0.493 175.988 176.600 -0.198 0.000 1.016 204 E CA 2.281 58.631 56.400 -0.083 0.000 0.818 204 E CB -1.313 28.416 29.700 0.048 0.000 0.749 204 E HN 0.364 nan 8.360 nan 0.000 0.453 205 P HA -0.094 nan 4.420 nan 0.000 0.219 205 P C 0.084 176.997 177.300 -0.645 0.000 1.146 205 P CA 1.130 63.848 63.100 -0.637 0.000 0.808 205 P CB 0.023 31.126 31.700 -0.995 0.000 0.779 206 F N -1.519 118.408 119.950 -0.038 0.000 2.791 206 F HA 0.344 4.876 4.527 0.008 0.000 0.308 206 F C 1.745 177.538 175.800 -0.011 0.000 1.138 206 F CA -0.637 57.352 58.000 -0.018 0.000 1.294 206 F CB -0.302 38.701 39.000 0.005 0.000 0.975 206 F HN -0.230 nan 8.300 nan 0.000 0.512 207 K N 0.325 120.768 120.400 0.071 0.000 2.097 207 K HA -0.051 4.274 4.320 0.008 0.000 0.205 207 K C 0.562 177.200 176.600 0.064 0.000 1.050 207 K CA 0.931 57.251 56.287 0.056 0.000 0.938 207 K CB 0.248 32.755 32.500 0.010 0.000 0.718 207 K HN 0.084 nan 8.250 nan 0.000 0.442 208 E N 1.786 122.019 120.200 0.054 0.000 2.343 208 E HA 0.077 4.432 4.350 0.008 0.000 0.269 208 E C -0.529 176.115 176.600 0.074 0.000 1.047 208 E CA 0.019 56.450 56.400 0.052 0.000 0.874 208 E CB 1.211 30.930 29.700 0.032 0.000 1.033 208 E HN 0.114 nan 8.360 nan 0.000 0.409 209 K N 0.494 120.931 120.400 0.061 0.000 2.219 209 K HA 0.432 4.757 4.320 0.008 0.000 0.258 209 K C 0.715 177.351 176.600 0.059 0.000 1.008 209 K CA 0.330 56.654 56.287 0.063 0.000 0.928 209 K CB 0.499 33.029 32.500 0.050 0.000 0.983 209 K HN 0.744 nan 8.250 nan 0.000 0.484 210 G N 1.222 110.058 108.800 0.059 0.000 2.466 210 G HA2 -0.278 3.688 3.960 0.008 0.000 0.218 210 G HA3 -0.278 3.688 3.960 0.008 0.000 0.218 210 G C 0.551 175.487 174.900 0.060 0.000 1.237 210 G CA 0.197 45.329 45.100 0.053 0.000 0.954 210 G HN 0.619 nan 8.290 nan 0.000 0.580 211 E N -0.417 119.816 120.200 0.056 0.000 2.267 211 E HA -0.004 4.351 4.350 0.008 0.000 0.197 211 E C 2.530 179.171 176.600 0.069 0.000 0.998 211 E CA 1.953 58.390 56.400 0.061 0.000 0.830 211 E CB -0.238 29.498 29.700 0.060 0.000 0.751 211 E HN 1.103 nan 8.360 nan 0.000 0.491 212 V N 0.357 120.319 119.914 0.079 0.000 2.688 212 V HA -0.236 3.889 4.120 0.008 0.000 0.256 212 V C 1.729 177.939 176.094 0.194 0.000 1.084 212 V CA 1.995 64.357 62.300 0.104 0.000 1.103 212 V CB -0.266 31.613 31.823 0.094 0.000 0.688 212 V HN 0.243 nan 8.190 nan 0.000 0.480 213 R N -0.810 119.776 120.500 0.143 0.000 2.313 213 R HA 0.036 4.381 4.340 0.008 0.000 0.199 213 R C 2.164 178.416 176.300 -0.081 0.000 0.958 213 R CA 0.291 56.411 56.100 0.034 0.000 1.047 213 R CB -0.228 30.079 30.300 0.013 0.000 0.955 213 R HN 0.344 nan 8.270 nan 0.000 0.481 214 R N 1.917 122.392 120.500 -0.043 0.000 2.134 214 R HA -0.139 4.206 4.340 0.008 0.000 0.248 214 R C -1.006 175.203 176.300 -0.153 0.000 1.143 214 R CA 1.879 57.944 56.100 -0.057 0.000 0.957 214 R CB -1.303 29.014 30.300 0.027 0.000 0.867 214 R HN 0.128 nan 8.270 nan 0.000 0.441 215 P HA -0.103 nan 4.420 nan 0.000 0.218 215 P C 0.866 178.095 177.300 -0.117 0.000 1.148 215 P CA 2.149 65.054 63.100 -0.325 0.000 0.822 215 P CB -0.280 31.227 31.700 -0.321 0.000 0.784 216 T N -3.788 110.684 114.554 -0.137 0.000 3.055 216 T HA -0.032 4.323 4.350 0.008 0.000 0.265 216 T C 1.553 176.272 174.700 0.032 0.000 1.111 216 T CA 0.442 62.510 62.100 -0.053 0.000 1.118 216 T CB -0.745 67.999 68.868 -0.207 0.000 0.909 216 T HN -0.060 nan 8.240 nan 0.000 0.501 217 L N 1.002 122.257 121.223 0.054 0.000 2.221 217 L HA 0.383 4.728 4.340 0.008 0.000 0.202 217 L C 2.517 179.415 176.870 0.048 0.000 1.074 217 L CA 1.156 56.072 54.840 0.125 0.000 0.795 217 L CB -0.684 41.450 42.059 0.125 0.000 0.960 217 L HN 0.159 nan 8.230 nan 0.000 0.458 218 S N -0.960 114.724 115.700 -0.027 0.000 2.402 218 S HA -0.183 4.292 4.470 0.008 0.000 0.229 218 S C 1.609 176.126 174.600 -0.139 0.000 1.021 218 S CA 1.494 59.641 58.200 -0.089 0.000 0.974 218 S CB -0.552 62.569 63.200 -0.131 0.000 0.800 218 S HN 0.570 nan 8.310 nan 0.000 0.484 219 W N 2.192 123.369 121.300 -0.204 0.000 2.332 219 W HA -0.116 4.550 4.660 0.009 0.000 0.321 219 W C -0.688 175.650 176.519 -0.301 0.000 1.219 219 W CA 0.745 57.817 57.345 -0.455 0.000 1.277 219 W CB -1.362 27.855 29.460 -0.405 0.000 1.161 219 W HN 0.240 nan 8.180 nan 0.000 0.476 220 P HA -0.169 nan 4.420 nan 0.000 0.218 220 P C 0.834 178.247 177.300 0.187 0.000 1.148 220 P CA 1.773 64.982 63.100 0.182 0.000 0.822 220 P CB -0.258 31.464 31.700 0.037 0.000 0.784 221 R N -0.219 120.346 120.500 0.108 0.000 2.237 221 R HA -0.042 4.303 4.340 0.008 0.000 0.219 221 R C 1.764 178.108 176.300 0.073 0.000 1.080 221 R CA 0.646 56.797 56.100 0.085 0.000 0.995 221 R CB -0.296 30.035 30.300 0.050 0.000 0.875 221 R HN 0.219 nan 8.270 nan 0.000 0.462 222 E N 0.765 120.994 120.200 0.049 0.000 2.502 222 E HA -0.058 4.297 4.350 0.008 0.000 0.194 222 E C 0.332 177.121 176.600 0.315 0.000 1.062 222 E CA -0.033 56.398 56.400 0.053 0.000 0.867 222 E CB -0.155 29.391 29.700 -0.256 0.000 0.888 222 E HN 0.153 nan 8.360 nan 0.000 0.510 223 I N 3.543 124.347 120.570 0.389 0.000 2.821 223 I HA -0.094 4.081 4.170 0.008 0.000 0.294 223 I C -1.989 174.278 176.117 0.251 0.000 1.210 223 I CA -1.551 60.002 61.300 0.421 0.000 1.430 223 I CB 0.532 38.682 38.000 0.250 0.000 1.356 223 I HN -0.193 nan 8.210 nan 0.000 0.563 224 P HA 0.086 nan 4.420 nan 0.000 0.225 224 P C -0.563 176.761 177.300 0.040 0.000 1.768 224 P CA -0.024 63.145 63.100 0.115 0.000 0.943 224 P CB -0.380 31.374 31.700 0.091 0.000 1.936 225 L N 0.914 122.153 121.223 0.027 0.000 2.410 225 L HA 0.051 4.396 4.340 0.008 0.000 0.273 225 L C 2.111 178.973 176.870 -0.013 0.000 1.144 225 L CA -0.453 54.378 54.840 -0.014 0.000 0.863 225 L CB 1.060 43.098 42.059 -0.035 0.000 1.140 225 L HN -0.044 nan 8.230 nan 0.000 0.463 226 V N 1.923 121.822 119.914 -0.024 0.000 2.407 226 V HA -0.158 3.968 4.120 0.008 0.000 0.248 226 V C 1.059 177.140 176.094 -0.021 0.000 1.055 226 V CA 1.442 63.728 62.300 -0.023 0.000 1.049 226 V CB -0.576 31.230 31.823 -0.028 0.000 0.662 226 V HN 0.639 nan 8.190 nan 0.000 0.455 227 K N 0.741 121.125 120.400 -0.026 0.000 2.250 227 K HA 0.492 4.817 4.320 0.008 0.000 0.280 227 K C 0.894 177.481 176.600 -0.021 0.000 1.098 227 K CA 0.582 56.855 56.287 -0.024 0.000 0.916 227 K CB 0.412 32.894 32.500 -0.030 0.000 1.209 227 K HN 0.397 nan 8.250 nan 0.000 0.461 228 G N 2.168 110.961 108.800 -0.012 0.000 2.232 228 G HA2 -0.241 3.724 3.960 0.008 0.000 0.226 228 G HA3 -0.241 3.724 3.960 0.008 0.000 0.226 228 G C 0.598 175.501 174.900 0.004 0.000 0.996 228 G CA -0.229 44.867 45.100 -0.006 0.000 0.626 228 G HN 0.786 nan 8.290 nan 0.000 0.509 229 G N 0.560 109.363 108.800 0.006 0.000 2.594 229 G HA2 0.428 4.393 3.960 0.008 0.000 0.243 229 G HA3 0.428 4.393 3.960 0.008 0.000 0.243 229 G C 0.260 175.174 174.900 0.024 0.000 1.229 229 G CA -0.183 44.932 45.100 0.025 0.000 0.843 229 G HN 0.326 nan 8.290 nan 0.000 0.578 230 K N 2.302 122.724 120.400 0.036 0.000 2.430 230 K HA 0.019 4.344 4.320 0.008 0.000 0.280 230 K C -1.576 175.035 176.600 0.017 0.000 1.063 230 K CA -1.003 55.299 56.287 0.024 0.000 1.071 230 K CB 1.465 33.982 32.500 0.027 0.000 0.899 230 K HN 0.193 nan 8.250 nan 0.000 0.473 231 P HA -0.181 nan 4.420 nan 0.000 0.220 231 P C 0.689 177.985 177.300 -0.006 0.000 1.148 231 P CA 1.169 64.268 63.100 -0.001 0.000 0.803 231 P CB 0.212 31.910 31.700 -0.003 0.000 0.782 232 D N -0.649 119.749 120.400 -0.003 0.000 2.149 232 D HA -0.101 4.544 4.640 0.008 0.000 0.201 232 D C 1.781 178.069 176.300 -0.020 0.000 0.972 232 D CA 0.967 54.961 54.000 -0.010 0.000 0.835 232 D CB -1.348 39.449 40.800 -0.006 0.000 0.966 232 D HN 0.037 nan 8.370 nan 0.000 0.476 233 V N 0.780 120.695 119.914 0.002 0.000 2.358 233 V HA -0.184 3.941 4.120 0.008 0.000 0.246 233 V C 2.872 178.968 176.094 0.002 0.000 1.047 233 V CA 1.085 63.401 62.300 0.027 0.000 1.035 233 V CB -0.406 31.481 31.823 0.105 0.000 0.658 233 V HN 0.104 nan 8.190 nan 0.000 0.452 234 V N -0.204 119.709 119.914 -0.001 0.000 2.332 234 V HA -0.338 3.787 4.120 0.008 0.000 0.248 234 V C 2.526 178.571 176.094 -0.082 0.000 1.055 234 V CA 2.388 64.668 62.300 -0.033 0.000 1.038 234 V CB -0.656 31.155 31.823 -0.019 0.000 0.651 234 V HN 0.534 nan 8.190 nan 0.000 0.450 235 Q N -0.111 119.647 119.800 -0.069 0.000 2.079 235 Q HA -0.120 4.225 4.340 0.008 0.000 0.200 235 Q C 1.962 177.876 176.000 -0.142 0.000 0.974 235 Q CA 1.820 57.571 55.803 -0.086 0.000 0.840 235 Q CB -0.433 28.277 28.738 -0.046 0.000 0.898 235 Q HN 0.653 nan 8.270 nan 0.000 0.430 236 I N -0.824 119.660 120.570 -0.142 0.000 2.163 236 I HA -0.293 3.882 4.170 0.008 0.000 0.243 236 I C 1.966 177.834 176.117 -0.415 0.000 1.085 236 I CA 1.040 62.224 61.300 -0.193 0.000 1.347 236 I CB -0.237 37.630 38.000 -0.222 0.000 1.044 236 I HN 0.069 nan 8.210 nan 0.000 0.408 237 V N 0.450 120.067 119.914 -0.496 0.000 2.379 237 V HA -0.216 3.909 4.120 0.008 0.000 0.245 237 V C 2.512 178.197 176.094 -0.682 0.000 1.044 237 V CA 1.595 63.330 62.300 -0.943 0.000 1.036 237 V CB -0.722 30.836 31.823 -0.442 0.000 0.664 237 V HN 0.341 nan 8.190 nan 0.000 0.453 238 R N 0.315 120.601 120.500 -0.357 0.000 2.096 238 R HA -0.192 4.153 4.340 0.008 0.000 0.240 238 R C 2.284 178.424 176.300 -0.268 0.000 1.139 238 R CA 1.905 57.863 56.100 -0.237 0.000 0.952 238 R CB -0.502 29.709 30.300 -0.148 0.000 0.854 238 R HN 0.526 nan 8.270 nan 0.000 0.436 239 N N 0.421 118.914 118.700 -0.345 0.000 2.058 239 N HA -0.196 4.549 4.740 0.008 0.000 0.191 239 N C 1.787 176.962 175.510 -0.559 0.000 1.037 239 N CA 1.726 54.484 53.050 -0.488 0.000 0.848 239 N CB -0.684 37.407 38.487 -0.660 0.000 1.021 239 N HN 0.398 nan 8.380 nan 0.000 0.422 240 Y N 0.736 120.766 120.300 -0.450 0.000 2.352 240 Y HA 0.095 4.649 4.550 0.008 0.000 0.292 240 Y C 1.811 177.623 175.900 -0.147 0.000 1.136 240 Y CA 0.730 58.710 58.100 -0.200 0.000 1.227 240 Y CB -1.120 37.353 38.460 0.023 0.000 0.991 240 Y HN 0.053 nan 8.280 nan 0.000 0.545 241 N N 1.411 120.107 118.700 -0.006 0.000 2.084 241 N HA -0.210 4.535 4.740 0.008 0.000 0.190 241 N C 2.015 177.505 175.510 -0.033 0.000 1.030 241 N CA 1.689 54.736 53.050 -0.004 0.000 0.849 241 N CB -0.240 38.249 38.487 0.003 0.000 1.012 241 N HN 0.525 nan 8.380 nan 0.000 0.423 242 A N 0.436 123.239 122.820 -0.028 0.000 1.908 242 A HA -0.207 4.118 4.320 0.008 0.000 0.218 242 A C 2.166 179.771 177.584 0.036 0.000 1.181 242 A CA 1.482 53.523 52.037 0.008 0.000 0.627 242 A CB -1.267 17.739 19.000 0.009 0.000 0.818 242 A HN 0.645 nan 8.150 nan 0.000 0.445 243 Y N 0.533 120.816 120.300 -0.029 0.000 2.145 243 Y HA -0.174 4.382 4.550 0.010 0.000 0.286 243 Y C 1.854 177.700 175.900 -0.091 0.000 1.145 243 Y CA 1.923 60.043 58.100 0.032 0.000 1.148 243 Y CB -0.524 38.072 38.460 0.227 0.000 0.981 243 Y HN 0.188 nan 8.280 nan 0.000 0.507 244 L N 0.227 121.041 121.223 -0.681 0.000 2.083 244 L HA -0.190 4.155 4.340 0.008 0.000 0.209 244 L C 2.608 179.102 176.870 -0.625 0.000 1.083 244 L CA 1.422 55.628 54.840 -1.056 0.000 0.752 244 L CB -0.515 40.519 42.059 -1.708 0.000 0.899 244 L HN 0.155 nan 8.230 nan 0.000 0.433 245 R N -0.173 120.169 120.500 -0.262 0.000 2.241 245 R HA -0.071 4.274 4.340 0.008 0.000 0.224 245 R C 1.693 177.973 176.300 -0.033 0.000 1.101 245 R CA 1.023 57.138 56.100 0.025 0.000 0.995 245 R CB -0.174 30.179 30.300 0.088 0.000 0.870 245 R HN 0.328 nan 8.270 nan 0.000 0.463 246 A N 0.470 123.222 122.820 -0.113 0.000 2.431 246 A HA 0.047 4.372 4.320 0.008 0.000 0.239 246 A C 0.798 178.322 177.584 -0.101 0.000 1.230 246 A CA -0.248 51.751 52.037 -0.063 0.000 0.928 246 A CB 0.455 19.450 19.000 -0.009 0.000 1.006 246 A HN 0.167 nan 8.150 nan 0.000 0.520 247 S N 0.019 115.590 115.700 -0.215 0.000 3.812 247 S HA 0.199 4.675 4.470 0.008 0.000 0.195 247 S C -0.196 174.352 174.600 -0.087 0.000 1.460 247 S CA -0.101 57.967 58.200 -0.219 0.000 1.052 247 S CB -0.299 62.608 63.200 -0.487 0.000 1.385 247 S HN 0.359 nan 8.310 nan 0.000 0.490 248 D N 1.588 121.969 120.400 -0.032 0.000 2.219 248 D HA -0.083 4.562 4.640 0.008 0.000 0.205 248 D C 0.916 177.226 176.300 0.017 0.000 0.970 248 D CA 0.931 54.934 54.000 0.004 0.000 0.851 248 D CB 0.053 40.862 40.800 0.014 0.000 0.943 248 D HN 0.445 nan 8.370 nan 0.000 0.488 249 D N -0.071 120.340 120.400 0.017 0.000 2.339 249 D HA 0.039 4.684 4.640 0.008 0.000 0.217 249 D C -0.009 176.314 176.300 0.039 0.000 1.050 249 D CA -0.012 54.006 54.000 0.029 0.000 0.856 249 D CB 0.295 41.114 40.800 0.031 0.000 0.922 249 D HN 0.155 nan 8.370 nan 0.000 0.518 250 L N 2.398 123.643 121.223 0.037 0.000 2.264 250 L HA 0.369 4.714 4.340 0.008 0.000 0.287 250 L C -2.622 174.302 176.870 0.090 0.000 1.039 250 L CA -2.074 52.803 54.840 0.062 0.000 0.829 250 L CB 1.156 43.242 42.059 0.044 0.000 1.211 250 L HN -0.321 nan 8.230 nan 0.000 0.427 251 P HA 0.236 nan 4.420 nan 0.000 0.271 251 P C -1.399 176.116 177.300 0.358 0.000 1.220 251 P CA -0.035 63.184 63.100 0.198 0.000 0.768 251 P CB 0.526 32.293 31.700 0.111 0.000 0.848 252 K N 2.059 122.651 120.400 0.320 0.000 2.426 252 K HA 0.670 4.995 4.320 0.008 0.000 0.251 252 K C -1.190 175.337 176.600 -0.122 0.000 0.941 252 K CA -1.009 55.402 56.287 0.206 0.000 0.808 252 K CB 2.030 34.639 32.500 0.180 0.000 1.265 252 K HN 0.222 nan 8.250 nan 0.000 0.432 253 L N 2.637 123.572 121.223 -0.479 0.000 2.349 253 L HA 0.520 4.865 4.340 0.008 0.000 0.278 253 L C -1.673 175.003 176.870 -0.323 0.000 0.996 253 L CA -0.504 53.933 54.840 -0.671 0.000 0.825 253 L CB 1.025 42.312 42.059 -1.287 0.000 1.243 253 L HN 0.605 nan 8.230 nan 0.000 0.412 254 F N 6.244 125.884 119.950 -0.516 0.000 2.411 254 F HA 0.613 5.144 4.527 0.008 0.000 0.352 254 F C -0.543 175.082 175.800 -0.291 0.000 1.123 254 F CA -0.703 57.005 58.000 -0.486 0.000 1.044 254 F CB 0.921 39.637 39.000 -0.473 0.000 1.135 254 F HN 0.332 nan 8.300 nan 0.000 0.461 255 I N 5.957 125.999 120.570 -0.879 0.000 2.291 255 I HA 0.203 4.378 4.170 0.008 0.000 0.290 255 I C -0.060 175.564 176.117 -0.821 0.000 1.050 255 I CA -0.438 60.493 61.300 -0.615 0.000 1.245 255 I CB 1.006 38.794 38.000 -0.352 0.000 1.405 255 I HN 0.611 nan 8.210 nan 0.000 0.478 256 E N 4.568 124.503 120.200 -0.442 0.000 2.331 256 E HA 0.216 4.571 4.350 0.008 0.000 0.272 256 E C -0.573 175.962 176.600 -0.108 0.000 1.036 256 E CA -0.294 56.001 56.400 -0.176 0.000 0.864 256 E CB 1.270 31.054 29.700 0.141 0.000 1.035 256 E HN 0.500 nan 8.360 nan 0.000 0.408 257 S N 2.647 118.318 115.700 -0.049 0.000 2.525 257 S HA 0.154 4.629 4.470 0.008 0.000 0.278 257 S C -1.056 173.552 174.600 0.015 0.000 1.234 257 S CA -0.653 57.532 58.200 -0.025 0.000 1.058 257 S CB 0.932 64.126 63.200 -0.012 0.000 0.983 257 S HN 0.526 nan 8.310 nan 0.000 0.495 258 D N 3.829 124.235 120.400 0.011 0.000 2.471 258 D HA 0.428 5.073 4.640 0.008 0.000 0.245 258 D C -1.825 174.487 176.300 0.020 0.000 1.116 258 D CA -2.059 51.953 54.000 0.020 0.000 0.853 258 D CB 1.793 42.603 40.800 0.017 0.000 1.123 258 D HN 0.230 nan 8.370 nan 0.000 0.540 259 P HA 0.199 nan 4.420 nan 0.000 0.245 259 P C 0.718 178.049 177.300 0.052 0.000 1.206 259 P CA 0.308 63.430 63.100 0.036 0.000 0.781 259 P CB 0.313 32.035 31.700 0.037 0.000 0.994 260 G N 0.824 109.661 108.800 0.062 0.000 2.750 260 G HA2 -0.213 3.752 3.960 0.008 0.000 0.228 260 G HA3 -0.213 3.752 3.960 0.008 0.000 0.228 260 G C -1.285 173.707 174.900 0.152 0.000 1.367 260 G CA -0.385 44.771 45.100 0.094 0.000 0.871 260 G HN 0.336 nan 8.290 nan 0.000 0.560 261 F N -0.388 119.544 119.950 -0.029 0.000 2.831 261 F HA 0.533 5.065 4.527 0.008 0.000 0.346 261 F C 0.220 175.987 175.800 -0.056 0.000 1.224 261 F CA -0.687 57.225 58.000 -0.145 0.000 1.048 261 F CB 0.600 39.428 39.000 -0.286 0.000 1.339 261 F HN 0.949 nan 8.300 nan 0.000 0.514 262 F N 2.337 121.963 119.950 -0.540 0.000 3.079 262 F HA -0.265 4.267 4.527 0.008 0.000 0.274 262 F C 1.205 176.965 175.800 -0.068 0.000 0.940 262 F CA 1.084 58.894 58.000 -0.318 0.000 0.932 262 F CB -2.322 36.471 39.000 -0.346 0.000 0.891 262 F HN 0.467 nan 8.300 nan 0.000 0.722 263 S N -1.265 114.518 115.700 0.138 0.000 2.548 263 S HA 0.013 4.489 4.470 0.008 0.000 0.215 263 S C 1.674 176.334 174.600 0.100 0.000 0.976 263 S CA 0.194 58.479 58.200 0.141 0.000 0.908 263 S CB 0.065 63.352 63.200 0.145 0.000 0.781 263 S HN 0.432 nan 8.310 nan 0.000 0.519 264 N N 3.090 121.827 118.700 0.061 0.000 2.094 264 N HA -0.096 4.649 4.740 0.008 0.000 0.191 264 N C 1.783 177.288 175.510 -0.008 0.000 1.023 264 N CA 1.498 54.557 53.050 0.014 0.000 0.857 264 N CB -0.534 37.947 38.487 -0.009 0.000 1.013 264 N HN 0.473 nan 8.380 nan 0.000 0.426 265 A N 0.791 123.616 122.820 0.009 0.000 1.969 265 A HA -0.030 4.295 4.320 0.008 0.000 0.218 265 A C 2.305 179.874 177.584 -0.025 0.000 1.169 265 A CA 0.758 52.787 52.037 -0.012 0.000 0.635 265 A CB -0.525 18.482 19.000 0.013 0.000 0.810 265 A HN 0.235 nan 8.150 nan 0.000 0.445 266 I N -0.523 120.061 120.570 0.023 0.000 2.202 266 I HA -0.200 3.975 4.170 0.008 0.000 0.242 266 I C 2.330 178.367 176.117 -0.134 0.000 1.091 266 I CA 1.131 62.449 61.300 0.030 0.000 1.368 266 I CB -0.507 37.596 38.000 0.173 0.000 1.058 266 I HN 0.139 nan 8.210 nan 0.000 0.410 267 V N 0.649 120.501 119.914 -0.102 0.000 2.287 267 V HA -0.247 3.878 4.120 0.008 0.000 0.248 267 V C 2.525 178.428 176.094 -0.319 0.000 1.053 267 V CA 1.785 63.929 62.300 -0.260 0.000 1.027 267 V CB -0.650 31.137 31.823 -0.060 0.000 0.646 267 V HN 0.384 nan 8.190 nan 0.000 0.447 268 E N 0.598 120.672 120.200 -0.210 0.000 2.150 268 E HA -0.119 4.236 4.350 0.008 0.000 0.193 268 E C 2.307 178.755 176.600 -0.252 0.000 0.985 268 E CA 1.325 57.601 56.400 -0.208 0.000 0.814 268 E CB -0.754 28.862 29.700 -0.140 0.000 0.752 268 E HN 0.616 nan 8.360 nan 0.000 0.466 269 G N 0.985 109.626 108.800 -0.265 0.000 2.404 269 G HA2 -0.182 3.783 3.960 0.008 0.000 0.215 269 G HA3 -0.182 3.783 3.960 0.008 0.000 0.215 269 G C 1.728 176.228 174.900 -0.667 0.000 1.174 269 G CA 1.085 45.981 45.100 -0.340 0.000 0.780 269 G HN 0.395 nan 8.290 nan 0.000 0.537 270 A N 0.757 123.193 122.820 -0.640 0.000 1.972 270 A HA 0.017 4.342 4.320 0.008 0.000 0.219 270 A C 2.223 179.522 177.584 -0.476 0.000 1.169 270 A CA 1.761 53.355 52.037 -0.739 0.000 0.635 270 A CB -0.297 18.106 19.000 -0.995 0.000 0.810 270 A HN 0.381 nan 8.150 nan 0.000 0.446 271 K N -0.212 120.004 120.400 -0.307 0.000 2.442 271 K HA -0.049 4.276 4.320 0.008 0.000 0.198 271 K C 1.324 177.857 176.600 -0.112 0.000 1.042 271 K CA 0.998 57.223 56.287 -0.102 0.000 0.958 271 K CB -0.039 32.304 32.500 -0.261 0.000 0.766 271 K HN 0.446 nan 8.250 nan 0.000 0.474 272 K N 0.127 120.364 120.400 -0.272 0.000 2.459 272 K HA 0.034 4.359 4.320 0.008 0.000 0.193 272 K C -0.294 176.359 176.600 0.088 0.000 1.030 272 K CA 0.241 56.452 56.287 -0.127 0.000 1.026 272 K CB 0.218 32.635 32.500 -0.139 0.000 0.809 272 K HN -0.057 nan 8.250 nan 0.000 0.504 273 F N 2.791 122.733 119.950 -0.013 0.000 2.411 273 F HA 0.263 4.795 4.527 0.007 0.000 0.355 273 F C -1.874 173.924 175.800 -0.004 0.000 1.117 273 F CA -4.153 53.819 58.000 -0.047 0.000 1.139 273 F CB 0.128 39.075 39.000 -0.087 0.000 1.120 273 F HN -0.122 nan 8.300 nan 0.000 0.493 274 P HA 0.018 nan 4.420 nan 0.000 0.272 274 P C 0.157 177.511 177.300 0.091 0.000 1.240 274 P CA -0.130 63.033 63.100 0.105 0.000 0.791 274 P CB 0.606 32.342 31.700 0.060 0.000 0.978 275 N N -1.202 117.547 118.700 0.082 0.000 2.740 275 N HA -0.124 4.621 4.740 0.008 0.000 0.248 275 N C -1.157 174.392 175.510 0.065 0.000 1.062 275 N CA 0.845 53.940 53.050 0.076 0.000 0.704 275 N CB -1.698 36.831 38.487 0.069 0.000 0.968 275 N HN 0.365 nan 8.380 nan 0.000 0.547 276 T N 0.757 115.318 114.554 0.011 0.000 2.770 276 T HA 0.289 4.644 4.350 0.008 0.000 0.283 276 T C 0.032 174.513 174.700 -0.365 0.000 0.988 276 T CA -0.627 61.349 62.100 -0.207 0.000 0.957 276 T CB 1.897 70.547 68.868 -0.363 0.000 0.930 276 T HN 0.244 nan 8.240 nan 0.000 0.443 277 E N 2.713 122.720 120.200 -0.321 0.000 2.266 277 E HA 0.474 4.829 4.350 0.008 0.000 0.277 277 E C -1.253 175.059 176.600 -0.480 0.000 1.018 277 E CA -0.637 55.624 56.400 -0.232 0.000 0.840 277 E CB 0.661 30.341 29.700 -0.033 0.000 1.082 277 E HN 0.434 nan 8.360 nan 0.000 0.395 278 F N 3.586 123.524 119.950 -0.020 0.000 2.482 278 F HA 0.381 4.912 4.527 0.006 0.000 0.331 278 F C -0.024 175.696 175.800 -0.133 0.000 1.115 278 F CA -0.771 57.212 58.000 -0.027 0.000 0.955 278 F CB 1.720 40.734 39.000 0.023 0.000 1.136 278 F HN 0.264 nan 8.300 nan 0.000 0.452 279 V N 0.214 120.068 119.914 -0.099 0.000 3.126 279 V HA 0.739 4.864 4.120 0.008 0.000 0.314 279 V C -1.262 174.710 176.094 -0.203 0.000 1.138 279 V CA -1.102 61.001 62.300 -0.329 0.000 1.034 279 V CB 2.132 33.398 31.823 -0.929 0.000 1.075 279 V HN 0.766 nan 8.190 nan 0.000 0.442 280 K N 1.013 121.307 120.400 -0.176 0.000 2.468 280 K HA 0.812 5.137 4.320 0.008 0.000 0.252 280 K C -1.288 175.324 176.600 0.019 0.000 0.932 280 K CA -0.494 55.761 56.287 -0.054 0.000 0.794 280 K CB 2.325 34.825 32.500 -0.001 0.000 1.241 280 K HN 1.362 nan 8.250 nan 0.000 0.428 281 V N -0.506 119.417 119.914 0.016 0.000 3.160 281 V HA 0.559 4.684 4.120 0.008 0.000 0.310 281 V C -0.789 175.314 176.094 0.014 0.000 1.181 281 V CA -1.215 61.116 62.300 0.052 0.000 1.047 281 V CB 1.625 33.491 31.823 0.072 0.000 1.068 281 V HN 0.844 nan 8.190 nan 0.000 0.441 282 K N 0.725 121.133 120.400 0.014 0.000 2.448 282 K HA 0.580 4.905 4.320 0.008 0.000 0.278 282 K C 0.093 176.686 176.600 -0.011 0.000 1.009 282 K CA 1.062 57.349 56.287 0.002 0.000 0.995 282 K CB 0.282 32.781 32.500 -0.001 0.000 0.917 282 K HN 1.662 nan 8.250 nan 0.000 0.481 283 G N 2.068 110.864 108.800 -0.007 0.000 2.336 283 G HA2 0.114 4.079 3.960 0.008 0.000 0.300 283 G HA3 0.114 4.079 3.960 0.008 0.000 0.300 283 G C -0.707 174.197 174.900 0.006 0.000 1.375 283 G CA -0.831 44.262 45.100 -0.011 0.000 0.885 283 G HN 0.538 nan 8.290 nan 0.000 0.599 284 L N -1.539 119.691 121.223 0.012 0.000 2.814 284 L HA 0.397 4.742 4.340 0.008 0.000 0.182 284 L C 2.042 178.942 176.870 0.049 0.000 1.386 284 L CA 0.591 55.455 54.840 0.041 0.000 1.190 284 L CB -0.184 41.877 42.059 0.003 0.000 1.399 284 L HN 0.737 nan 8.230 nan 0.000 0.685 285 H N -0.986 118.010 119.070 -0.123 0.000 2.430 285 H HA 0.211 4.772 4.556 0.009 0.000 0.297 285 H C 0.224 175.379 175.328 -0.288 0.000 1.016 285 H CA 0.224 56.115 56.048 -0.261 0.000 1.294 285 H CB 0.351 29.802 29.762 -0.519 0.000 1.465 285 H HN 0.075 nan 8.280 nan 0.000 0.547 286 F N 2.926 122.852 119.950 -0.040 0.000 2.606 286 F HA 0.146 4.679 4.527 0.009 0.000 0.347 286 F C 0.494 176.148 175.800 -0.243 0.000 1.207 286 F CA -0.534 57.337 58.000 -0.216 0.000 1.306 286 F CB 0.214 39.121 39.000 -0.155 0.000 1.657 286 F HN 0.165 nan 8.300 nan 0.000 0.606 287 L N -1.027 120.086 121.223 -0.183 0.000 2.362 287 L HA -0.116 4.229 4.340 0.008 0.000 0.219 287 L C 1.754 178.544 176.870 -0.134 0.000 1.134 287 L CA 1.081 55.843 54.840 -0.130 0.000 0.807 287 L CB -1.751 40.233 42.059 -0.125 0.000 0.927 287 L HN 0.251 nan 8.230 nan 0.000 0.447 288 Q N 0.457 120.122 119.800 -0.226 0.000 2.226 288 Q HA -0.135 4.210 4.340 0.008 0.000 0.204 288 Q C 2.075 178.006 176.000 -0.114 0.000 0.975 288 Q CA 1.374 57.056 55.803 -0.201 0.000 0.866 288 Q CB -0.286 28.211 28.738 -0.401 0.000 0.915 288 Q HN 0.554 nan 8.270 nan 0.000 0.440 289 E N -0.024 120.126 120.200 -0.082 0.000 2.299 289 E HA -0.067 4.288 4.350 0.008 0.000 0.193 289 E C 0.664 177.246 176.600 -0.029 0.000 0.998 289 E CA 0.621 57.000 56.400 -0.034 0.000 0.851 289 E CB 0.261 29.960 29.700 -0.002 0.000 0.795 289 E HN 0.423 nan 8.360 nan 0.000 0.492 290 D N -0.350 120.030 120.400 -0.034 0.000 2.380 290 D HA 0.112 4.757 4.640 0.008 0.000 0.212 290 D C 0.401 176.681 176.300 -0.033 0.000 1.021 290 D CA 0.417 54.399 54.000 -0.030 0.000 0.884 290 D CB 0.819 41.606 40.800 -0.022 0.000 1.001 290 D HN 0.013 nan 8.370 nan 0.000 0.506 291 A N 1.336 124.135 122.820 -0.035 0.000 3.234 291 A HA 0.298 4.623 4.320 0.008 0.000 0.247 291 A C -1.893 175.675 177.584 -0.027 0.000 0.938 291 A CA -0.694 51.326 52.037 -0.029 0.000 1.039 291 A CB 0.730 19.723 19.000 -0.012 0.000 1.197 291 A HN -0.126 nan 8.150 nan 0.000 0.498 292 P HA -0.145 nan 4.420 nan 0.000 0.216 292 P C 0.511 177.805 177.300 -0.009 0.000 1.153 292 P CA 1.245 64.354 63.100 0.015 0.000 0.848 292 P CB 0.335 32.064 31.700 0.049 0.000 0.787 293 D N -0.206 120.165 120.400 -0.048 0.000 2.123 293 D HA -0.115 4.530 4.640 0.008 0.000 0.200 293 D C 1.988 178.078 176.300 -0.350 0.000 0.976 293 D CA 0.934 54.821 54.000 -0.188 0.000 0.831 293 D CB -0.248 40.539 40.800 -0.022 0.000 0.974 293 D HN 0.142 nan 8.370 nan 0.000 0.469 294 E N 0.779 120.861 120.200 -0.196 0.000 2.077 294 E HA -0.142 4.213 4.350 0.008 0.000 0.193 294 E C 2.093 178.604 176.600 -0.148 0.000 0.989 294 E CA 0.346 56.610 56.400 -0.227 0.000 0.800 294 E CB -0.395 29.235 29.700 -0.118 0.000 0.746 294 E HN 0.329 nan 8.360 nan 0.000 0.452 295 M N 0.166 119.760 119.600 -0.011 0.000 2.080 295 M HA -0.125 4.360 4.480 0.008 0.000 0.260 295 M C 2.124 178.466 176.300 0.069 0.000 1.068 295 M CA 2.164 57.523 55.300 0.100 0.000 1.109 295 M CB -0.409 32.255 32.600 0.106 0.000 1.342 295 M HN 0.127 nan 8.290 nan 0.000 0.405 296 G N 0.435 109.196 108.800 -0.065 0.000 2.440 296 G HA2 -0.236 3.729 3.960 0.008 0.000 0.218 296 G HA3 -0.236 3.729 3.960 0.008 0.000 0.218 296 G C 1.542 176.375 174.900 -0.111 0.000 1.154 296 G CA 1.034 46.088 45.100 -0.076 0.000 0.767 296 G HN 0.477 nan 8.290 nan 0.000 0.552 297 K N -0.817 119.393 120.400 -0.317 0.000 2.103 297 K HA -0.007 4.318 4.320 0.008 0.000 0.204 297 K C 2.250 178.811 176.600 -0.064 0.000 1.052 297 K CA 0.866 57.035 56.287 -0.197 0.000 0.945 297 K CB -0.242 32.079 32.500 -0.300 0.000 0.722 297 K HN 0.322 nan 8.250 nan 0.000 0.443 298 Y N 1.285 121.577 120.300 -0.012 0.000 2.145 298 Y HA -0.155 4.400 4.550 0.008 0.000 0.286 298 Y C 2.068 178.016 175.900 0.080 0.000 1.145 298 Y CA 0.810 58.925 58.100 0.026 0.000 1.148 298 Y CB -0.419 38.035 38.460 -0.010 0.000 0.981 298 Y HN -0.020 nan 8.280 nan 0.000 0.507 299 I N -0.187 120.532 120.570 0.249 0.000 2.226 299 I HA -0.324 3.851 4.170 0.008 0.000 0.245 299 I C 2.545 178.814 176.117 0.254 0.000 1.100 299 I CA 1.491 62.934 61.300 0.239 0.000 1.374 299 I CB -0.405 37.725 38.000 0.218 0.000 1.057 299 I HN 0.129 nan 8.210 nan 0.000 0.413 300 K N 0.929 121.449 120.400 0.200 0.000 2.032 300 K HA -0.197 4.128 4.320 0.008 0.000 0.209 300 K C 2.246 178.931 176.600 0.141 0.000 1.048 300 K CA 2.062 58.446 56.287 0.161 0.000 0.927 300 K CB -0.015 32.570 32.500 0.142 0.000 0.712 300 K HN 0.176 nan 8.250 nan 0.000 0.441 301 S N 0.364 116.159 115.700 0.158 0.000 2.383 301 S HA -0.111 4.364 4.470 0.008 0.000 0.227 301 S C 1.472 176.174 174.600 0.170 0.000 1.026 301 S CA 1.045 59.331 58.200 0.143 0.000 0.981 301 S CB -0.372 62.921 63.200 0.154 0.000 0.818 301 S HN 0.393 nan 8.310 nan 0.000 0.472 302 F N 2.636 122.630 119.950 0.074 0.000 2.075 302 F HA -0.116 4.416 4.527 0.007 0.000 0.297 302 F C 2.143 177.962 175.800 0.031 0.000 1.113 302 F CA 1.077 59.107 58.000 0.051 0.000 1.218 302 F CB -0.688 38.340 39.000 0.048 0.000 0.984 302 F HN -0.047 nan 8.300 nan 0.000 0.472 303 V N 0.749 120.670 119.914 0.013 0.000 2.287 303 V HA -0.315 3.810 4.120 0.008 0.000 0.248 303 V C 2.324 178.344 176.094 -0.124 0.000 1.053 303 V CA 2.376 64.607 62.300 -0.115 0.000 1.027 303 V CB -0.785 31.050 31.823 0.020 0.000 0.646 303 V HN 0.363 nan 8.190 nan 0.000 0.447 304 E N -0.140 120.034 120.200 -0.044 0.000 2.070 304 E HA -0.308 4.048 4.350 0.008 0.000 0.197 304 E C 2.393 178.949 176.600 -0.072 0.000 1.004 304 E CA 1.782 58.156 56.400 -0.044 0.000 0.805 304 E CB -0.276 29.421 29.700 -0.005 0.000 0.744 304 E HN 0.543 nan 8.360 nan 0.000 0.451 305 R N 0.943 121.393 120.500 -0.082 0.000 2.083 305 R HA -0.155 4.190 4.340 0.008 0.000 0.237 305 R C 2.244 178.452 176.300 -0.154 0.000 1.137 305 R CA 1.594 57.639 56.100 -0.092 0.000 0.951 305 R CB -0.436 29.827 30.300 -0.061 0.000 0.851 305 R HN 0.010 nan 8.270 nan 0.000 0.434 306 V N 1.687 121.427 119.914 -0.290 0.000 2.332 306 V HA -0.267 3.859 4.120 0.008 0.000 0.248 306 V C 2.453 178.449 176.094 -0.164 0.000 1.055 306 V CA 1.911 64.037 62.300 -0.291 0.000 1.038 306 V CB -0.436 31.105 31.823 -0.471 0.000 0.651 306 V HN 0.360 nan 8.190 nan 0.000 0.450 307 L N -0.815 120.325 121.223 -0.139 0.000 2.056 307 L HA -0.073 4.272 4.340 0.008 0.000 0.207 307 L C 1.653 178.485 176.870 -0.064 0.000 1.078 307 L CA 0.868 55.655 54.840 -0.088 0.000 0.749 307 L CB -0.421 41.592 42.059 -0.076 0.000 0.901 307 L HN 0.225 nan 8.230 nan 0.000 0.433 308 K N 0.245 120.609 120.400 -0.060 0.000 2.156 308 K HA -0.032 4.293 4.320 0.008 0.000 0.242 308 K C 0.740 177.312 176.600 -0.046 0.000 1.033 308 K CA 0.556 56.818 56.287 -0.042 0.000 0.878 308 K CB 0.328 32.808 32.500 -0.033 0.000 1.057 308 K HN 0.075 nan 8.250 nan 0.000 0.505 309 N N -1.078 117.603 118.700 -0.031 0.000 1.771 309 N HA -0.275 4.470 4.740 0.008 0.000 0.215 309 N C -0.311 175.183 175.510 -0.027 0.000 0.901 309 N CA 1.949 54.982 53.050 -0.028 0.000 4.070 309 N CB -1.272 37.193 38.487 -0.038 0.000 0.698 309 N HN 0.775 nan 8.380 nan 0.000 0.274 310 E N 0.000 120.177 120.200 -0.038 0.000 2.725 310 E HA 0.000 4.355 4.350 0.008 0.000 0.291 310 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 310 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440