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_A 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 0.000 174.548 174.600 -0.087 0.000 1.055 3 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 3 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 4 K N 2.543 122.873 120.400 -0.117 0.000 2.144 4 K HA 0.673 4.993 4.320 -0.000 0.000 0.270 4 K C -0.037 176.447 176.600 -0.193 0.000 1.005 4 K CA -0.700 55.504 56.287 -0.140 0.000 0.932 4 K CB 1.380 33.788 32.500 -0.154 0.000 1.021 4 K HN 0.550 nan 8.250 nan 0.000 0.462 5 V N -0.775 119.030 119.914 -0.181 0.000 3.001 5 V HA 0.422 4.542 4.120 -0.000 0.000 0.314 5 V C -0.821 175.153 176.094 -0.199 0.000 1.099 5 V CA -1.251 60.927 62.300 -0.203 0.000 0.989 5 V CB 0.731 32.506 31.823 -0.080 0.000 1.040 5 V HN 0.605 nan 8.190 nan 0.000 0.434 6 Y N 0.725 121.008 120.300 -0.027 0.000 2.480 6 Y HA 0.251 4.801 4.550 -0.000 0.000 0.338 6 Y C 0.974 176.858 175.900 -0.027 0.000 1.220 6 Y CA 0.380 58.465 58.100 -0.026 0.000 1.430 6 Y CB 0.411 38.858 38.460 -0.022 0.000 1.311 6 Y HN 0.792 nan 8.280 nan 0.000 0.575 7 D N 5.096 125.579 120.400 0.138 0.000 2.358 7 D HA 0.030 4.669 4.640 -0.000 0.000 0.258 7 D C -1.572 174.761 176.300 0.056 0.000 1.223 7 D CA -2.010 52.025 54.000 0.058 0.000 0.886 7 D CB 1.219 42.029 40.800 0.017 0.000 1.120 7 D HN 0.286 nan 8.370 nan 0.000 0.482 8 P HA -0.064 nan 4.420 nan 0.000 0.226 8 P C 0.428 177.724 177.300 -0.007 0.000 1.153 8 P CA 0.690 63.802 63.100 0.020 0.000 0.777 8 P CB 0.579 32.288 31.700 0.016 0.000 0.794 9 E N -0.532 119.659 120.200 -0.014 0.000 2.481 9 E HA -0.013 4.336 4.350 -0.000 0.000 0.198 9 E C 1.868 178.441 176.600 -0.045 0.000 1.027 9 E CA 0.189 56.571 56.400 -0.029 0.000 0.900 9 E CB 0.066 29.747 29.700 -0.032 0.000 0.993 9 E HN 0.214 nan 8.360 nan 0.000 0.482 10 Q N 1.560 121.335 119.800 -0.042 0.000 2.083 10 Q HA -0.015 4.324 4.340 -0.000 0.000 0.198 10 Q C 1.923 177.892 176.000 -0.052 0.000 0.969 10 Q CA 1.349 57.115 55.803 -0.062 0.000 0.838 10 Q CB 0.057 28.772 28.738 -0.039 0.000 0.900 10 Q HN 0.064 nan 8.270 nan 0.000 0.436 11 R N 0.003 120.476 120.500 -0.045 0.000 2.127 11 R HA -0.097 4.242 4.340 -0.000 0.000 0.238 11 R C 2.078 178.357 176.300 -0.034 0.000 1.134 11 R CA 1.490 57.562 56.100 -0.046 0.000 0.975 11 R CB -0.118 30.141 30.300 -0.069 0.000 0.865 11 R HN 0.228 nan 8.270 nan 0.000 0.447 12 K N 0.451 120.829 120.400 -0.036 0.000 2.360 12 K HA -0.160 4.160 4.320 -0.000 0.000 0.201 12 K C 1.638 178.225 176.600 -0.021 0.000 1.046 12 K CA 1.331 57.601 56.287 -0.028 0.000 0.945 12 K CB 0.044 32.526 32.500 -0.029 0.000 0.750 12 K HN 0.275 nan 8.250 nan 0.000 0.464 13 R N -0.269 120.217 120.500 -0.024 0.000 2.572 13 R HA 0.231 4.571 4.340 -0.000 0.000 0.370 13 R C 0.276 176.615 176.300 0.065 0.000 1.005 13 R CA -0.304 55.797 56.100 0.003 0.000 1.146 13 R CB -0.110 30.170 30.300 -0.034 0.000 1.390 13 R HN -0.019 nan 8.270 nan 0.000 0.553 14 M N 2.098 121.721 119.600 0.038 0.000 2.245 14 M HA 0.136 4.615 4.480 -0.000 0.000 0.335 14 M C -0.838 175.490 176.300 0.047 0.000 1.155 14 M CA 0.723 56.064 55.300 0.067 0.000 1.055 14 M CB 0.564 33.177 32.600 0.022 0.000 1.670 14 M HN 0.217 nan 8.290 nan 0.000 0.447 15 I N 5.168 125.743 120.570 0.008 0.000 2.382 15 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 15 I C 0.419 176.528 176.117 -0.013 0.000 1.002 15 I CA -0.780 60.485 61.300 -0.058 0.000 1.135 15 I CB 1.699 39.572 38.000 -0.213 0.000 1.288 15 I HN 0.753 nan 8.210 nan 0.000 0.448 16 T N 1.771 116.310 114.554 -0.025 0.000 2.788 16 T HA 0.253 4.603 4.350 -0.000 0.000 0.287 16 T C 1.434 175.990 174.700 -0.239 0.000 1.007 16 T CA -0.055 61.991 62.100 -0.091 0.000 1.005 16 T CB 1.527 70.332 68.868 -0.104 0.000 1.012 16 T HN 0.680 nan 8.240 nan 0.000 0.530 17 G N 1.153 109.580 108.800 -0.622 0.000 2.514 17 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 17 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 17 G C -0.858 173.323 174.900 -1.198 0.000 1.198 17 G CA 0.757 44.976 45.100 -1.469 0.000 0.780 17 G HN 0.653 nan 8.290 nan 0.000 0.565 18 P HA -0.128 nan 4.420 nan 0.000 0.216 18 P C 1.945 179.236 177.300 -0.014 0.000 1.153 18 P CA 1.512 64.623 63.100 0.017 0.000 0.858 18 P CB -0.086 31.643 31.700 0.048 0.000 0.789 19 Q N -2.001 117.758 119.800 -0.068 0.000 2.050 19 Q HA -0.192 4.147 4.340 -0.000 0.000 0.202 19 Q C 2.162 178.167 176.000 0.009 0.000 0.980 19 Q CA 1.337 57.130 55.803 -0.017 0.000 0.840 19 Q CB -0.697 28.035 28.738 -0.011 0.000 0.898 19 Q HN 0.411 nan 8.270 nan 0.000 0.424 20 W N 0.156 121.308 121.300 -0.246 0.000 2.355 20 W HA -0.210 4.450 4.660 -0.001 0.000 0.309 20 W C 1.115 177.589 176.519 -0.075 0.000 1.206 20 W CA 0.928 58.135 57.345 -0.230 0.000 1.284 20 W CB -0.179 29.107 29.460 -0.290 0.000 1.145 20 W HN 0.315 nan 8.180 nan 0.000 0.502 21 W N 0.422 121.736 121.300 0.024 0.000 2.392 21 W HA -0.075 4.585 4.660 0.000 0.000 0.279 21 W C 2.630 179.072 176.519 -0.128 0.000 1.225 21 W CA 1.503 58.797 57.345 -0.085 0.000 1.233 21 W CB -1.722 27.735 29.460 -0.006 0.000 1.122 21 W HN -0.004 nan 8.180 nan 0.000 0.561 22 A N 0.675 123.552 122.820 0.095 0.000 2.019 22 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 22 A C 2.057 179.613 177.584 -0.047 0.000 1.164 22 A CA 1.289 53.340 52.037 0.024 0.000 0.644 22 A CB -0.612 18.400 19.000 0.021 0.000 0.805 22 A HN 0.284 nan 8.150 nan 0.000 0.449 23 R N -1.571 118.857 120.500 -0.120 0.000 2.297 23 R HA 0.127 4.467 4.340 -0.000 0.000 0.197 23 R C 0.045 176.245 176.300 -0.167 0.000 0.943 23 R CA -0.078 55.940 56.100 -0.138 0.000 1.038 23 R CB -0.298 29.899 30.300 -0.171 0.000 0.957 23 R HN 0.473 nan 8.270 nan 0.000 0.484 24 C N 1.114 120.291 119.300 -0.205 0.000 2.422 24 C HA 0.344 4.803 4.460 -0.000 0.000 0.364 24 C C 0.515 175.374 174.990 -0.218 0.000 1.251 24 C CA -0.590 58.304 59.018 -0.207 0.000 2.441 24 C CB 0.902 28.568 27.740 -0.123 0.000 2.393 24 C HN 0.321 nan 8.230 nan 0.000 0.606 25 K N 0.684 120.852 120.400 -0.387 0.000 2.350 25 K HA 0.601 4.921 4.320 -0.000 0.000 0.241 25 K C -1.248 175.195 176.600 -0.262 0.000 0.994 25 K CA -0.528 55.525 56.287 -0.390 0.000 0.839 25 K CB 1.676 33.835 32.500 -0.568 0.000 1.244 25 K HN 0.567 nan 8.250 nan 0.000 0.443 26 Q N 1.008 120.796 119.800 -0.021 0.000 2.394 26 Q HA 0.566 4.905 4.340 -0.000 0.000 0.273 26 Q C -1.162 175.025 176.000 0.311 0.000 1.089 26 Q CA -0.424 55.508 55.803 0.215 0.000 0.812 26 Q CB 2.730 31.519 28.738 0.084 0.000 1.353 26 Q HN 0.488 nan 8.270 nan 0.000 0.438 27 M N 1.548 121.430 119.600 0.470 0.000 2.324 27 M HA 0.449 4.929 4.480 -0.000 0.000 0.288 27 M C -1.633 174.891 176.300 0.373 0.000 1.097 27 M CA -0.343 55.205 55.300 0.412 0.000 0.928 27 M CB 1.710 34.639 32.600 0.549 0.000 1.648 27 M HN 0.713 nan 8.290 nan 0.000 0.460 28 N N 2.534 121.393 118.700 0.265 0.000 2.483 28 N HA 0.327 5.067 4.740 -0.000 0.000 0.264 28 N C -1.421 174.240 175.510 0.252 0.000 1.197 28 N CA -0.113 53.088 53.050 0.252 0.000 0.927 28 N CB 0.984 39.568 38.487 0.162 0.000 1.065 28 N HN 0.298 nan 8.380 nan 0.000 0.461 29 V N 4.899 124.972 119.914 0.266 0.000 2.524 29 V HA 0.269 4.389 4.120 -0.000 0.000 0.297 29 V C 0.639 176.880 176.094 0.246 0.000 1.035 29 V CA -0.572 61.883 62.300 0.259 0.000 0.867 29 V CB 0.791 32.804 31.823 0.317 0.000 1.004 29 V HN 0.761 nan 8.190 nan 0.000 0.426 30 L N 2.348 123.662 121.223 0.151 0.000 6.223 30 L HA -0.291 4.049 4.340 -0.000 0.000 0.053 30 L C 1.326 178.281 176.870 0.141 0.000 2.244 30 L CA 1.719 56.618 54.840 0.098 0.000 1.647 30 L CB -0.705 41.351 42.059 -0.005 0.000 2.769 30 L HN 0.942 nan 8.230 nan 0.000 1.016 31 D N -0.741 119.763 120.400 0.174 0.000 2.325 31 D HA 0.230 4.869 4.640 -0.000 0.000 0.225 31 D C 0.444 176.850 176.300 0.176 0.000 1.096 31 D CA 0.817 54.908 54.000 0.151 0.000 0.844 31 D CB 0.944 41.814 40.800 0.116 0.000 0.925 31 D HN 0.390 nan 8.370 nan 0.000 0.513 32 S N -1.075 114.759 115.700 0.223 0.000 3.642 32 S HA 0.786 5.255 4.470 -0.000 0.000 0.312 32 S C -1.766 172.996 174.600 0.270 0.000 1.117 32 S CA -0.890 57.410 58.200 0.166 0.000 1.104 32 S CB 0.487 63.647 63.200 -0.066 0.000 1.397 32 S HN 0.214 nan 8.310 nan 0.000 0.756 33 F N 0.287 120.248 119.950 0.019 0.000 2.668 33 F HA 0.771 5.298 4.527 -0.000 0.000 0.309 33 F C -1.715 174.086 175.800 0.003 0.000 1.117 33 F CA -1.110 56.920 58.000 0.049 0.000 0.951 33 F CB 0.875 39.906 39.000 0.052 0.000 1.323 33 F HN 0.295 nan 8.300 nan 0.000 0.451 34 I N 2.793 123.441 120.570 0.130 0.000 2.406 34 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 34 I C -0.854 175.410 176.117 0.245 0.000 0.999 34 I CA -0.557 60.696 61.300 -0.079 0.000 1.124 34 I CB 1.423 39.150 38.000 -0.456 0.000 1.289 34 I HN 0.783 nan 8.210 nan 0.000 0.441 35 N N 6.706 125.502 118.700 0.160 0.000 2.499 35 N HA 0.486 5.226 4.740 -0.000 0.000 0.281 35 N C -1.318 174.375 175.510 0.305 0.000 1.098 35 N CA -0.029 53.177 53.050 0.260 0.000 0.979 35 N CB 0.719 39.312 38.487 0.176 0.000 1.121 35 N HN 0.448 nan 8.380 nan 0.000 0.466 36 Y N 0.613 121.001 120.300 0.146 0.000 2.624 36 Y HA 0.416 4.966 4.550 -0.000 0.000 0.334 36 Y C -1.929 174.105 175.900 0.222 0.000 1.155 36 Y CA -1.501 56.727 58.100 0.213 0.000 1.046 36 Y CB 0.550 39.182 38.460 0.287 0.000 1.316 36 Y HN 0.452 nan 8.280 nan 0.000 0.457 37 Y N 2.302 122.710 120.300 0.180 0.000 2.323 37 Y HA 0.599 5.149 4.550 -0.001 0.000 0.331 37 Y C -1.162 174.855 175.900 0.195 0.000 1.092 37 Y CA -0.593 57.489 58.100 -0.030 0.000 1.150 37 Y CB 1.442 39.833 38.460 -0.115 0.000 1.200 37 Y HN 0.798 nan 8.280 nan 0.000 0.472 38 D N 2.811 122.810 120.400 -0.668 0.000 2.602 38 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 38 D C 0.016 175.946 176.300 -0.616 0.000 1.325 38 D CA -0.107 53.683 54.000 -0.351 0.000 0.952 38 D CB 1.510 42.329 40.800 0.032 0.000 1.317 38 D HN 0.557 nan 8.370 nan 0.000 0.577 39 S N 2.860 118.286 115.700 -0.456 0.000 2.522 39 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 39 S C 1.000 175.520 174.600 -0.132 0.000 0.986 39 S CA 0.954 58.993 58.200 -0.267 0.000 0.929 39 S CB -0.132 63.060 63.200 -0.013 0.000 0.769 39 S HN 0.688 nan 8.310 nan 0.000 0.529 40 E N 0.017 120.154 120.200 -0.106 0.000 4.724 40 E HA -0.251 4.098 4.350 -0.000 0.000 0.169 40 E C -0.192 176.360 176.600 -0.081 0.000 1.223 40 E CA 1.852 58.205 56.400 -0.080 0.000 2.386 40 E CB -1.583 28.062 29.700 -0.092 0.000 1.790 40 E HN 0.600 nan 8.360 nan 0.000 0.449 41 K N 0.779 121.112 120.400 -0.111 0.000 2.258 41 K HA 0.227 4.547 4.320 -0.000 0.000 0.264 41 K C -0.251 176.238 176.600 -0.184 0.000 1.007 41 K CA 0.520 56.654 56.287 -0.255 0.000 0.941 41 K CB 0.117 32.365 32.500 -0.419 0.000 0.966 41 K HN 0.296 nan 8.250 nan 0.000 0.480 42 H N -0.711 118.353 119.070 -0.010 0.000 2.819 42 H HA -0.162 4.394 4.556 -0.000 0.000 0.323 42 H C 0.411 175.727 175.328 -0.020 0.000 1.243 42 H CA 0.264 56.306 56.048 -0.010 0.000 1.163 42 H CB -1.558 28.205 29.762 0.002 0.000 1.493 42 H HN 0.759 nan 8.280 nan 0.000 0.434 43 A N 1.099 123.934 122.820 0.025 0.000 2.235 43 A HA -0.101 4.218 4.320 -0.000 0.000 0.208 43 A C 2.230 179.805 177.584 -0.014 0.000 1.172 43 A CA 0.866 52.898 52.037 -0.008 0.000 0.786 43 A CB -0.100 18.879 19.000 -0.036 0.000 0.804 43 A HN 0.683 nan 8.150 nan 0.000 0.479 44 E N 0.671 120.876 120.200 0.008 0.000 2.265 44 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 44 E C -0.172 176.416 176.600 -0.020 0.000 0.996 44 E CA 0.699 57.096 56.400 -0.005 0.000 0.832 44 E CB -0.320 29.385 29.700 0.008 0.000 0.756 44 E HN 0.557 nan 8.360 nan 0.000 0.491 45 N N 0.165 118.857 118.700 -0.014 0.000 2.328 45 N HA 0.548 5.288 4.740 -0.000 0.000 0.299 45 N C -1.343 174.131 175.510 -0.059 0.000 1.179 45 N CA -0.328 52.696 53.050 -0.043 0.000 0.793 45 N CB 2.176 40.643 38.487 -0.033 0.000 1.366 45 N HN 0.147 nan 8.380 nan 0.000 0.493 46 A N 0.862 123.613 122.820 -0.116 0.000 2.402 46 A HA 0.530 4.850 4.320 -0.000 0.000 0.291 46 A C -1.042 176.414 177.584 -0.213 0.000 1.051 46 A CA -0.560 51.385 52.037 -0.153 0.000 0.716 46 A CB 0.845 19.705 19.000 -0.234 0.000 1.223 46 A HN 0.303 nan 8.150 nan 0.000 0.425 47 V N 4.145 123.978 119.914 -0.135 0.000 2.347 47 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 47 V C -0.230 175.755 176.094 -0.183 0.000 1.021 47 V CA -0.135 62.033 62.300 -0.220 0.000 0.847 47 V CB 0.969 32.715 31.823 -0.129 0.000 0.990 47 V HN 0.727 nan 8.190 nan 0.000 0.444 48 I N 5.462 125.792 120.570 -0.399 0.000 2.330 48 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 48 I C -0.723 175.310 176.117 -0.139 0.000 1.001 48 I CA -0.155 61.046 61.300 -0.165 0.000 1.193 48 I CB 1.103 38.900 38.000 -0.338 0.000 1.345 48 I HN 0.427 nan 8.210 nan 0.000 0.461 49 F N 6.780 126.660 119.950 -0.118 0.000 2.410 49 F HA 0.486 5.013 4.527 -0.001 0.000 0.349 49 F C -0.030 175.702 175.800 -0.113 0.000 1.117 49 F CA -0.637 57.088 58.000 -0.459 0.000 1.104 49 F CB 1.110 39.474 39.000 -1.060 0.000 1.122 49 F HN 0.178 nan 8.300 nan 0.000 0.483 50 L N 4.480 125.840 121.223 0.228 0.000 2.342 50 L HA 0.365 4.705 4.340 -0.000 0.000 0.276 50 L C -0.124 177.158 176.870 0.687 0.000 0.997 50 L CA -1.026 54.072 54.840 0.431 0.000 0.838 50 L CB 1.106 43.349 42.059 0.305 0.000 1.224 50 L HN 0.692 nan 8.230 nan 0.000 0.416 51 H N 1.212 120.758 119.070 0.794 0.000 2.639 51 H HA 0.698 5.254 4.556 -0.000 0.000 0.373 51 H C 0.316 175.867 175.328 0.371 0.000 1.372 51 H CA -0.038 56.385 56.048 0.626 0.000 1.448 51 H CB 0.913 30.975 29.762 0.501 0.000 1.544 51 H HN 0.523 nan 8.280 nan 0.000 0.615 52 G N -0.298 108.749 108.800 0.412 0.000 3.234 52 G HA2 0.131 4.091 3.960 -0.000 0.000 0.159 52 G HA3 0.131 4.091 3.960 -0.000 0.000 0.159 52 G C -0.500 174.521 174.900 0.202 0.000 1.175 52 G CA -0.971 44.184 45.100 0.090 0.000 0.900 52 G HN 0.798 nan 8.290 nan 0.000 0.621 53 N N -0.036 118.682 118.700 0.031 0.000 2.479 53 N HA 0.362 5.102 4.740 -0.000 0.000 0.257 53 N C 1.024 176.733 175.510 0.331 0.000 1.232 53 N CA 1.321 54.465 53.050 0.157 0.000 0.920 53 N CB 0.967 39.507 38.487 0.088 0.000 1.105 53 N HN 1.424 nan 8.380 nan 0.000 0.444 54 A N 0.062 123.064 122.820 0.304 0.000 3.829 54 A HA -0.222 4.097 4.320 -0.000 0.000 0.264 54 A C 0.804 178.533 177.584 0.241 0.000 0.998 54 A CA 2.058 54.235 52.037 0.233 0.000 1.270 54 A CB -2.881 16.227 19.000 0.181 0.000 1.063 54 A HN 0.945 nan 8.150 nan 0.000 0.879 55 T N -3.110 111.622 114.554 0.297 0.000 2.768 55 T HA 0.899 5.248 4.350 -0.000 0.000 0.268 55 T C 0.192 174.872 174.700 -0.033 0.000 0.969 55 T CA 0.751 62.977 62.100 0.210 0.000 1.008 55 T CB 1.641 70.614 68.868 0.175 0.000 1.371 55 T HN 2.221 nan 8.240 nan 0.000 0.587 56 S N -1.077 114.467 115.700 -0.261 0.000 2.757 56 S HA 0.406 4.876 4.470 -0.000 0.000 0.285 56 S C 1.335 175.859 174.600 -0.126 0.000 1.196 56 S CA 0.057 57.886 58.200 -0.619 0.000 0.856 56 S CB 0.614 63.801 63.200 -0.023 0.000 1.212 56 S HN 1.388 nan 8.310 nan 0.000 0.516 57 S N 0.115 115.992 115.700 0.294 0.000 2.420 57 S HA -0.231 4.239 4.470 -0.000 0.000 0.237 57 S C 1.566 176.305 174.600 0.231 0.000 1.023 57 S CA 1.599 60.160 58.200 0.601 0.000 0.991 57 S CB -1.310 62.384 63.200 0.823 0.000 0.792 57 S HN 0.832 nan 8.310 nan 0.000 0.488 58 Y N 2.170 122.340 120.300 -0.217 0.000 2.181 58 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 58 Y C 2.135 177.589 175.900 -0.743 0.000 1.179 58 Y CA 1.413 58.951 58.100 -0.937 0.000 1.179 58 Y CB -0.674 37.342 38.460 -0.740 0.000 0.973 58 Y HN 0.324 nan 8.280 nan 0.000 0.519 59 L N -0.726 120.299 121.223 -0.330 0.000 2.089 59 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 59 L C 1.351 177.848 176.870 -0.620 0.000 1.079 59 L CA 2.067 56.655 54.840 -0.420 0.000 0.758 59 L CB -0.763 41.012 42.059 -0.474 0.000 0.891 59 L HN 0.386 nan 8.230 nan 0.000 0.433 60 W N -0.210 120.877 121.300 -0.356 0.000 3.278 60 W HA 0.160 4.820 4.660 -0.001 0.000 0.308 60 W C 2.280 178.458 176.519 -0.568 0.000 1.253 60 W CA 0.097 57.242 57.345 -0.333 0.000 1.759 60 W CB -0.174 29.151 29.460 -0.224 0.000 1.093 60 W HN 0.129 nan 8.180 nan 0.000 0.648 61 R N 0.047 120.048 120.500 -0.832 0.000 2.127 61 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 61 R C 1.063 176.970 176.300 -0.654 0.000 1.134 61 R CA 1.634 57.061 56.100 -1.122 0.000 0.975 61 R CB -0.891 28.413 30.300 -1.659 0.000 0.865 61 R HN 0.282 nan 8.270 nan 0.000 0.447 62 H N -0.177 118.713 119.070 -0.299 0.000 2.575 62 H HA 0.183 4.739 4.556 -0.000 0.000 0.267 62 H C 1.935 177.289 175.328 0.042 0.000 0.966 62 H CA 0.561 56.535 56.048 -0.125 0.000 1.165 62 H CB 0.711 30.399 29.762 -0.124 0.000 1.433 62 H HN 0.066 nan 8.280 nan 0.000 0.544 63 V N -0.016 119.986 119.914 0.146 0.000 2.426 63 V HA -0.107 4.012 4.120 -0.000 0.000 0.242 63 V C 2.503 178.743 176.094 0.243 0.000 1.036 63 V CA 0.910 63.368 62.300 0.264 0.000 1.044 63 V CB -0.425 31.618 31.823 0.367 0.000 0.688 63 V HN 0.177 nan 8.190 nan 0.000 0.462 64 V N 1.864 121.790 119.914 0.020 0.000 2.490 64 V HA -0.096 4.024 4.120 -0.000 0.000 0.250 64 V C -0.118 176.027 176.094 0.086 0.000 1.061 64 V CA 2.297 64.555 62.300 -0.071 0.000 1.064 64 V CB -0.992 30.675 31.823 -0.260 0.000 0.670 64 V HN 0.485 nan 8.190 nan 0.000 0.461 65 P HA -0.146 nan 4.420 nan 0.000 0.219 65 P C 1.334 178.615 177.300 -0.032 0.000 1.146 65 P CA 1.521 64.615 63.100 -0.010 0.000 0.808 65 P CB -0.279 31.352 31.700 -0.116 0.000 0.779 66 H N -1.382 117.744 119.070 0.094 0.000 2.462 66 H HA 0.065 4.620 4.556 -0.000 0.000 0.292 66 H C 1.715 177.110 175.328 0.112 0.000 1.049 66 H CA 1.058 57.161 56.048 0.092 0.000 1.334 66 H CB -0.112 29.705 29.762 0.091 0.000 1.404 66 H HN 0.227 nan 8.280 nan 0.000 0.544 67 I N 0.193 120.921 120.570 0.263 0.000 3.526 67 I HA -0.056 4.114 4.170 -0.000 0.000 0.294 67 I C 2.095 178.326 176.117 0.189 0.000 1.229 67 I CA 0.254 61.698 61.300 0.239 0.000 1.408 67 I CB 0.123 38.331 38.000 0.347 0.000 1.127 67 I HN 0.007 nan 8.210 nan 0.000 0.439 68 E N 1.394 121.707 120.200 0.189 0.000 2.114 68 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 68 E C -0.687 176.018 176.600 0.175 0.000 1.008 68 E CA 1.509 58.021 56.400 0.187 0.000 0.810 68 E CB -1.115 28.694 29.700 0.181 0.000 0.739 68 E HN 0.432 nan 8.360 nan 0.000 0.456 69 P HA -0.114 nan 4.420 nan 0.000 0.226 69 P C 1.305 178.476 177.300 -0.215 0.000 1.153 69 P CA 1.002 64.130 63.100 0.047 0.000 0.777 69 P CB 0.050 31.770 31.700 0.034 0.000 0.794 70 V N -5.397 114.443 119.914 -0.124 0.000 3.565 70 V HA 0.649 4.769 4.120 -0.000 0.000 0.260 70 V C 0.643 176.656 176.094 -0.137 0.000 1.231 70 V CA 0.387 62.569 62.300 -0.196 0.000 1.100 70 V CB -0.513 31.268 31.823 -0.069 0.000 0.807 70 V HN 0.031 nan 8.190 nan 0.000 0.454 71 A N 0.235 123.063 122.820 0.014 0.000 2.594 71 A HA 0.622 4.941 4.320 -0.000 0.000 0.296 71 A C -0.326 177.348 177.584 0.149 0.000 1.061 71 A CA -0.812 51.275 52.037 0.084 0.000 0.689 71 A CB 1.093 20.117 19.000 0.039 0.000 1.280 71 A HN 0.317 nan 8.150 nan 0.000 0.406 72 R N 1.066 121.641 120.500 0.124 0.000 2.480 72 R HA 0.259 4.599 4.340 -0.000 0.000 0.303 72 R C -0.899 175.465 176.300 0.107 0.000 0.985 72 R CA 0.421 56.574 56.100 0.088 0.000 1.051 72 R CB -0.392 29.922 30.300 0.024 0.000 0.935 72 R HN 0.698 nan 8.270 nan 0.000 0.410 73 C N 6.791 126.189 119.300 0.163 0.000 2.329 73 C HA 0.566 5.026 4.460 -0.000 0.000 0.329 73 C C -0.045 175.097 174.990 0.255 0.000 1.275 73 C CA -0.664 58.531 59.018 0.293 0.000 1.726 73 C CB 0.250 28.214 27.740 0.373 0.000 2.291 73 C HN 0.728 nan 8.230 nan 0.000 0.514 74 I N 4.158 124.933 120.570 0.342 0.000 2.499 74 I HA 0.524 4.694 4.170 -0.000 0.000 0.288 74 I C -0.742 175.711 176.117 0.559 0.000 1.048 74 I CA -0.358 61.180 61.300 0.396 0.000 1.062 74 I CB 1.247 39.403 38.000 0.260 0.000 1.238 74 I HN 0.470 nan 8.210 nan 0.000 0.426 75 I N 7.390 128.345 120.570 0.641 0.000 2.517 75 I HA 0.333 4.503 4.170 -0.000 0.000 0.280 75 I C -2.605 173.874 176.117 0.602 0.000 1.061 75 I CA -1.667 59.997 61.300 0.606 0.000 1.091 75 I CB 1.967 40.315 38.000 0.581 0.000 1.205 75 I HN 0.231 nan 8.210 nan 0.000 0.459 76 P HA 0.239 nan 4.420 nan 0.000 0.282 76 P C -1.132 176.379 177.300 0.351 0.000 1.259 76 P CA -0.382 62.792 63.100 0.125 0.000 0.826 76 P CB 1.294 32.686 31.700 -0.514 0.000 1.064 77 D N 1.770 122.335 120.400 0.275 0.000 2.295 77 D HA 0.240 4.880 4.640 -0.000 0.000 0.248 77 D C 0.633 177.104 176.300 0.285 0.000 1.154 77 D CA -0.126 54.098 54.000 0.373 0.000 0.857 77 D CB 0.461 41.392 40.800 0.218 0.000 1.117 77 D HN 0.243 nan 8.370 nan 0.000 0.468 78 L N 1.937 123.475 121.223 0.525 0.000 2.499 78 L HA 0.007 4.347 4.340 -0.000 0.000 0.281 78 L C 1.030 178.067 176.870 0.277 0.000 1.234 78 L CA -0.490 54.563 54.840 0.355 0.000 0.839 78 L CB 0.189 42.492 42.059 0.406 0.000 1.104 78 L HN 0.308 nan 8.230 nan 0.000 0.500 79 I N 1.794 122.469 120.570 0.176 0.000 2.775 79 I HA 0.066 4.236 4.170 -0.000 0.000 0.290 79 I C 1.205 177.386 176.117 0.107 0.000 1.203 79 I CA 1.622 62.880 61.300 -0.070 0.000 1.433 79 I CB 0.597 38.360 38.000 -0.394 0.000 1.354 79 I HN 0.770 nan 8.210 nan 0.000 0.579 80 G N 5.431 114.244 108.800 0.022 0.000 2.184 80 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 80 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 80 G C 0.243 175.131 174.900 -0.019 0.000 0.975 80 G CA 0.686 45.760 45.100 -0.044 0.000 0.642 80 G HN 0.572 nan 8.290 nan 0.000 0.536 81 M N -1.021 118.626 119.600 0.077 0.000 2.727 81 M HA 0.597 5.076 4.480 -0.000 0.000 0.300 81 M C 1.347 177.639 176.300 -0.013 0.000 1.246 81 M CA -0.189 55.192 55.300 0.135 0.000 0.835 81 M CB 1.726 34.604 32.600 0.464 0.000 1.755 81 M HN 1.182 nan 8.290 nan 0.000 0.473 82 G N 1.392 110.140 108.800 -0.087 0.000 2.652 82 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.318 82 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.318 82 G C 0.229 174.988 174.900 -0.235 0.000 1.295 82 G CA 0.207 45.260 45.100 -0.077 0.000 0.999 82 G HN 0.661 nan 8.290 nan 0.000 0.548 83 K N 1.005 121.281 120.400 -0.206 0.000 2.498 83 K HA 0.404 4.724 4.320 -0.000 0.000 0.207 83 K C 0.953 177.472 176.600 -0.136 0.000 1.033 83 K CA 0.132 56.252 56.287 -0.279 0.000 1.138 83 K CB 0.549 32.787 32.500 -0.437 0.000 0.860 83 K HN 0.322 nan 8.250 nan 0.000 0.490 84 S N 0.189 115.759 115.700 -0.216 0.000 2.614 84 S HA 0.351 4.821 4.470 -0.000 0.000 0.265 84 S C 0.856 174.940 174.600 -0.861 0.000 1.303 84 S CA -0.396 57.504 58.200 -0.500 0.000 1.000 84 S CB 0.902 63.908 63.200 -0.323 0.000 0.935 84 S HN 0.432 nan 8.310 nan 0.000 0.551 85 G N 1.157 108.966 108.800 -1.652 0.000 2.683 85 G HA2 0.297 4.257 3.960 -0.000 0.000 0.260 85 G HA3 0.297 4.257 3.960 -0.000 0.000 0.260 85 G C -0.368 174.243 174.900 -0.482 0.000 1.238 85 G CA -0.398 44.061 45.100 -1.068 0.000 0.934 85 G HN 0.450 nan 8.290 nan 0.000 0.534 86 K N -0.331 119.917 120.400 -0.254 0.000 2.132 86 K HA 0.394 4.713 4.320 -0.000 0.000 0.241 86 K C 0.584 177.042 176.600 -0.236 0.000 1.000 86 K CA -0.522 55.701 56.287 -0.106 0.000 0.911 86 K CB 1.309 33.821 32.500 0.020 0.000 1.093 86 K HN 0.603 nan 8.250 nan 0.000 0.460 87 S N -0.954 114.590 115.700 -0.260 0.000 2.548 87 S HA 0.181 4.651 4.470 -0.000 0.000 0.277 87 S C 1.361 175.859 174.600 -0.171 0.000 1.315 87 S CA -0.178 57.764 58.200 -0.430 0.000 1.050 87 S CB 1.053 63.812 63.200 -0.735 0.000 0.918 87 S HN 0.662 nan 8.310 nan 0.000 0.497 88 G N 2.174 110.978 108.800 0.008 0.000 2.462 88 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.220 88 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.220 88 G C 1.047 175.937 174.900 -0.018 0.000 1.121 88 G CA 0.853 45.970 45.100 0.029 0.000 0.758 88 G HN 0.910 nan 8.290 nan 0.000 0.559 89 N N -0.755 117.908 118.700 -0.060 0.000 2.204 89 N HA 0.232 4.972 4.740 -0.000 0.000 0.219 89 N C 1.338 176.778 175.510 -0.116 0.000 1.151 89 N CA 0.345 53.352 53.050 -0.073 0.000 0.867 89 N CB -0.067 38.380 38.487 -0.066 0.000 1.043 89 N HN 0.402 nan 8.380 nan 0.000 0.516 90 G N -0.567 108.124 108.800 -0.181 0.000 2.168 90 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 90 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 90 G C -0.207 174.529 174.900 -0.273 0.000 0.997 90 G CA 0.608 45.617 45.100 -0.151 0.000 0.708 90 G HN 0.659 nan 8.290 nan 0.000 0.520 91 S N -0.877 114.532 115.700 -0.485 0.000 2.489 91 S HA 0.750 5.220 4.470 -0.000 0.000 0.291 91 S C -0.130 174.028 174.600 -0.737 0.000 1.151 91 S CA -0.582 57.383 58.200 -0.392 0.000 1.082 91 S CB 0.809 63.876 63.200 -0.221 0.000 1.019 91 S HN 0.409 nan 8.310 nan 0.000 0.492 92 Y N 2.600 122.761 120.300 -0.232 0.000 2.658 92 Y HA 0.364 4.915 4.550 0.001 0.000 0.273 92 Y C 0.737 176.375 175.900 -0.436 0.000 0.992 92 Y CA -0.715 57.145 58.100 -0.400 0.000 1.105 92 Y CB 0.342 38.587 38.460 -0.358 0.000 1.188 92 Y HN 0.433 nan 8.280 nan 0.000 0.616 93 R N 0.100 120.465 120.500 -0.226 0.000 2.649 93 R HA 0.132 4.472 4.340 -0.000 0.000 0.270 93 R C 1.327 177.507 176.300 -0.200 0.000 1.105 93 R CA -0.510 55.451 56.100 -0.232 0.000 1.193 93 R CB 0.751 30.974 30.300 -0.128 0.000 1.120 93 R HN 0.310 nan 8.270 nan 0.000 0.561 94 L N 1.609 122.735 121.223 -0.163 0.000 2.021 94 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 94 L C 1.883 178.871 176.870 0.197 0.000 1.074 94 L CA 1.863 56.754 54.840 0.085 0.000 0.760 94 L CB -0.425 41.737 42.059 0.172 0.000 0.889 94 L HN 0.586 nan 8.230 nan 0.000 0.433 95 L N -1.021 120.268 121.223 0.110 0.000 2.291 95 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 95 L C 2.140 179.119 176.870 0.181 0.000 1.120 95 L CA 0.717 55.669 54.840 0.187 0.000 0.799 95 L CB -0.782 41.345 42.059 0.113 0.000 0.925 95 L HN 0.346 nan 8.230 nan 0.000 0.446 96 D N -0.646 119.791 120.400 0.061 0.000 2.084 96 D HA -0.187 4.452 4.640 -0.000 0.000 0.196 96 D C 2.040 178.405 176.300 0.108 0.000 0.985 96 D CA 1.203 55.204 54.000 0.002 0.000 0.826 96 D CB -0.191 40.505 40.800 -0.173 0.000 0.978 96 D HN 0.379 nan 8.370 nan 0.000 0.456 97 H N -0.512 118.639 119.070 0.135 0.000 2.353 97 H HA -0.177 4.379 4.556 0.000 0.000 0.298 97 H C 2.083 177.588 175.328 0.296 0.000 1.103 97 H CA 1.180 57.368 56.048 0.233 0.000 1.293 97 H CB -0.367 29.552 29.762 0.262 0.000 1.372 97 H HN 0.264 nan 8.280 nan 0.000 0.501 98 Y N 1.916 122.397 120.300 0.301 0.000 2.242 98 Y HA -0.161 4.388 4.550 -0.001 0.000 0.291 98 Y C 2.678 178.667 175.900 0.148 0.000 1.137 98 Y CA 1.575 59.830 58.100 0.257 0.000 1.181 98 Y CB -0.064 38.595 38.460 0.331 0.000 0.989 98 Y HN 0.021 nan 8.280 nan 0.000 0.527 99 K N -0.887 119.575 120.400 0.102 0.000 2.009 99 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 99 K C 1.770 178.234 176.600 -0.227 0.000 1.049 99 K CA 2.234 58.447 56.287 -0.124 0.000 0.929 99 K CB -0.600 31.773 32.500 -0.212 0.000 0.714 99 K HN 0.369 nan 8.250 nan 0.000 0.440 100 Y N 0.386 120.662 120.300 -0.039 0.000 2.220 100 Y HA -0.136 4.414 4.550 -0.001 0.000 0.291 100 Y C 2.114 177.978 175.900 -0.060 0.000 1.129 100 Y CA 0.834 58.910 58.100 -0.040 0.000 1.161 100 Y CB -0.309 38.122 38.460 -0.047 0.000 0.997 100 Y HN 0.086 nan 8.280 nan 0.000 0.522 101 L N 0.024 121.267 121.223 0.034 0.000 2.012 101 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 101 L C 2.553 179.035 176.870 -0.647 0.000 1.073 101 L CA 2.644 57.361 54.840 -0.206 0.000 0.748 101 L CB -1.190 40.773 42.059 -0.161 0.000 0.891 101 L HN 0.435 nan 8.230 nan 0.000 0.431 102 T N -3.314 110.908 114.554 -0.555 0.000 2.821 102 T HA -0.068 4.281 4.350 -0.000 0.000 0.267 102 T C 1.918 176.523 174.700 -0.159 0.000 1.046 102 T CA 0.918 62.752 62.100 -0.443 0.000 1.139 102 T CB -0.898 67.749 68.868 -0.369 0.000 0.871 102 T HN 0.342 nan 8.240 nan 0.000 0.454 103 A N 0.670 123.427 122.820 -0.104 0.000 1.908 103 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 103 A C 2.057 179.692 177.584 0.084 0.000 1.181 103 A CA 1.612 53.646 52.037 -0.005 0.000 0.627 103 A CB -1.439 17.547 19.000 -0.023 0.000 0.818 103 A HN 0.769 nan 8.150 nan 0.000 0.445 104 W N 0.176 121.416 121.300 -0.101 0.000 2.355 104 W HA -0.154 4.505 4.660 -0.001 0.000 0.309 104 W C 1.604 178.148 176.519 0.040 0.000 1.206 104 W CA 1.704 59.017 57.345 -0.053 0.000 1.284 104 W CB -0.597 28.810 29.460 -0.089 0.000 1.145 104 W HN 0.285 nan 8.180 nan 0.000 0.502 105 F N 1.538 121.375 119.950 -0.190 0.000 2.154 105 F HA -0.226 4.302 4.527 0.001 0.000 0.301 105 F C 2.375 178.007 175.800 -0.281 0.000 1.087 105 F CA 1.721 59.493 58.000 -0.381 0.000 1.274 105 F CB -1.531 37.334 39.000 -0.227 0.000 1.009 105 F HN -0.040 nan 8.300 nan 0.000 0.485 106 E N 0.090 120.319 120.200 0.050 0.000 2.267 106 E HA -0.148 4.201 4.350 -0.000 0.000 0.197 106 E C 2.068 178.646 176.600 -0.038 0.000 0.998 106 E CA 0.811 57.221 56.400 0.017 0.000 0.830 106 E CB -0.326 29.396 29.700 0.036 0.000 0.751 106 E HN 0.418 nan 8.360 nan 0.000 0.491 107 L N -0.226 120.942 121.223 -0.091 0.000 2.693 107 L HA 0.160 4.500 4.340 -0.000 0.000 0.235 107 L C 1.794 178.567 176.870 -0.161 0.000 1.127 107 L CA -0.067 54.720 54.840 -0.089 0.000 0.914 107 L CB 0.214 42.255 42.059 -0.031 0.000 1.193 107 L HN -0.029 nan 8.230 nan 0.000 0.502 108 L N -0.327 120.736 121.223 -0.267 0.000 2.607 108 L HA 0.139 4.479 4.340 -0.000 0.000 0.228 108 L C 0.416 177.168 176.870 -0.197 0.000 1.123 108 L CA -0.087 54.562 54.840 -0.319 0.000 0.890 108 L CB -0.142 41.578 42.059 -0.565 0.000 1.103 108 L HN 0.350 nan 8.230 nan 0.000 0.468 109 N N 1.185 119.801 118.700 -0.140 0.000 2.696 109 N HA -0.201 4.539 4.740 -0.000 0.000 0.256 109 N C -0.445 174.990 175.510 -0.125 0.000 1.031 109 N CA 0.360 53.349 53.050 -0.103 0.000 0.730 109 N CB -1.086 37.358 38.487 -0.072 0.000 0.894 109 N HN 0.230 nan 8.380 nan 0.000 0.544 110 L N 0.266 121.394 121.223 -0.158 0.000 2.453 110 L HA 0.476 4.816 4.340 -0.000 0.000 0.261 110 L C -0.951 175.845 176.870 -0.123 0.000 1.179 110 L CA -1.447 53.281 54.840 -0.185 0.000 0.813 110 L CB 0.064 41.962 42.059 -0.270 0.000 1.110 110 L HN 0.244 nan 8.230 nan 0.000 0.466 111 P HA 0.107 nan 4.420 nan 0.000 0.277 111 P C -0.043 177.220 177.300 -0.061 0.000 1.271 111 P CA -0.593 62.462 63.100 -0.076 0.000 0.795 111 P CB 0.842 32.498 31.700 -0.073 0.000 1.101 112 K N 0.804 121.186 120.400 -0.031 0.000 2.020 112 K HA -0.114 4.205 4.320 -0.000 0.000 0.212 112 K C 0.429 177.033 176.600 0.006 0.000 1.050 112 K CA 1.805 58.089 56.287 -0.005 0.000 0.929 112 K CB -0.259 32.242 32.500 0.002 0.000 0.714 112 K HN 0.338 nan 8.250 nan 0.000 0.443 113 K N 0.500 120.895 120.400 -0.008 0.000 2.274 113 K HA 0.358 4.678 4.320 -0.000 0.000 0.262 113 K C -0.684 175.887 176.600 -0.048 0.000 0.961 113 K CA -0.547 55.744 56.287 0.007 0.000 0.833 113 K CB 1.804 34.315 32.500 0.017 0.000 1.102 113 K HN 0.059 nan 8.250 nan 0.000 0.436 114 I N 3.439 123.975 120.570 -0.057 0.000 2.562 114 I HA 0.416 4.586 4.170 -0.000 0.000 0.301 114 I C -0.101 175.888 176.117 -0.213 0.000 1.003 114 I CA -1.003 60.151 61.300 -0.243 0.000 1.127 114 I CB 1.680 39.390 38.000 -0.483 0.000 1.304 114 I HN 0.360 nan 8.210 nan 0.000 0.446 115 I N 4.443 124.824 120.570 -0.316 0.000 2.359 115 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 115 I C -0.892 174.967 176.117 -0.430 0.000 0.987 115 I CA -0.307 60.873 61.300 -0.201 0.000 1.225 115 I CB 0.963 38.892 38.000 -0.118 0.000 1.366 115 I HN 0.302 nan 8.210 nan 0.000 0.466 116 F N 5.066 124.968 119.950 -0.079 0.000 2.450 116 F HA 0.551 5.078 4.527 0.000 0.000 0.332 116 F C -0.054 175.630 175.800 -0.193 0.000 1.093 116 F CA -0.751 57.168 58.000 -0.135 0.000 1.003 116 F CB 1.900 40.872 39.000 -0.046 0.000 1.151 116 F HN -0.018 nan 8.300 nan 0.000 0.474 117 V N 2.230 122.036 119.914 -0.179 0.000 2.409 117 V HA 0.746 4.866 4.120 -0.000 0.000 0.290 117 V C -0.055 175.984 176.094 -0.092 0.000 1.017 117 V CA -0.673 61.459 62.300 -0.280 0.000 0.841 117 V CB 1.339 32.662 31.823 -0.833 0.000 1.003 117 V HN 0.896 nan 8.190 nan 0.000 0.426 118 G N 2.290 111.149 108.800 0.099 0.000 2.542 118 G HA2 0.633 4.593 3.960 -0.000 0.000 0.311 118 G HA3 0.633 4.593 3.960 -0.000 0.000 0.311 118 G C -1.506 173.600 174.900 0.344 0.000 1.298 118 G CA -0.410 44.802 45.100 0.187 0.000 0.973 118 G HN 0.731 nan 8.290 nan 0.000 0.487 119 H N 1.630 120.874 119.070 0.292 0.000 2.679 119 H HA 0.418 4.974 4.556 -0.000 0.000 0.360 119 H C 0.250 175.605 175.328 0.045 0.000 1.105 119 H CA 0.359 56.503 56.048 0.159 0.000 1.196 119 H CB 2.341 32.200 29.762 0.162 0.000 1.636 119 H HN 0.798 nan 8.280 nan 0.000 0.531 120 D N 2.557 122.641 120.400 -0.525 0.000 3.528 120 D HA -0.332 4.308 4.640 -0.000 0.000 0.163 120 D C 0.605 176.674 176.300 -0.386 0.000 1.069 120 D CA 2.318 56.031 54.000 -0.478 0.000 1.082 120 D CB -1.060 39.463 40.800 -0.462 0.000 0.538 120 D HN 0.666 nan 8.370 nan 0.000 0.579 121 W N 0.247 121.299 121.300 -0.412 0.000 2.465 121 W HA 0.175 4.836 4.660 0.001 0.000 0.268 121 W C 2.459 178.716 176.519 -0.436 0.000 1.242 121 W CA 0.666 57.655 57.345 -0.594 0.000 1.248 121 W CB -0.489 28.066 29.460 -1.509 0.000 1.118 121 W HN 0.435 nan 8.180 nan 0.000 0.587 122 G N 0.398 109.139 108.800 -0.100 0.000 2.442 122 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 122 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 122 G C 1.658 176.530 174.900 -0.047 0.000 1.141 122 G CA 1.278 46.388 45.100 0.016 0.000 0.763 122 G HN 0.301 nan 8.290 nan 0.000 0.554 123 A N 1.160 123.880 122.820 -0.167 0.000 1.898 123 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 123 A C 2.836 179.962 177.584 -0.764 0.000 1.181 123 A CA 2.124 53.843 52.037 -0.529 0.000 0.620 123 A CB -0.802 17.931 19.000 -0.446 0.000 0.819 123 A HN 0.782 nan 8.150 nan 0.000 0.442 124 A N -0.115 122.544 122.820 -0.269 0.000 1.883 124 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 124 A C 2.178 179.806 177.584 0.073 0.000 1.186 124 A CA 1.633 53.693 52.037 0.038 0.000 0.624 124 A CB -0.680 18.560 19.000 0.400 0.000 0.822 124 A HN 0.479 nan 8.150 nan 0.000 0.444 125 L N -0.873 120.438 121.223 0.146 0.000 2.046 125 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 125 L C 3.120 180.077 176.870 0.146 0.000 1.077 125 L CA 1.141 56.143 54.840 0.270 0.000 0.747 125 L CB -0.535 41.722 42.059 0.331 0.000 0.896 125 L HN 0.453 nan 8.230 nan 0.000 0.432 126 A N -0.118 122.622 122.820 -0.132 0.000 1.877 126 A HA -0.207 4.112 4.320 -0.000 0.000 0.216 126 A C 2.014 179.457 177.584 -0.236 0.000 1.186 126 A CA 1.543 53.329 52.037 -0.418 0.000 0.620 126 A CB -0.752 17.978 19.000 -0.449 0.000 0.822 126 A HN 0.293 nan 8.150 nan 0.000 0.443 127 F N -0.547 119.232 119.950 -0.285 0.000 2.134 127 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 127 F C 2.280 177.943 175.800 -0.228 0.000 1.097 127 F CA 1.409 59.132 58.000 -0.461 0.000 1.264 127 F CB -1.317 36.920 39.000 -1.271 0.000 1.001 127 F HN 0.490 nan 8.300 nan 0.000 0.479 128 H N -1.343 117.720 119.070 -0.012 0.000 2.363 128 H HA -0.187 4.368 4.556 -0.001 0.000 0.301 128 H C 2.187 177.641 175.328 0.211 0.000 1.074 128 H CA 1.752 57.897 56.048 0.162 0.000 1.354 128 H CB -0.772 29.013 29.762 0.038 0.000 1.397 128 H HN 0.228 nan 8.280 nan 0.000 0.516 129 Y N 0.647 121.054 120.300 0.178 0.000 2.128 129 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 129 Y C 2.632 178.658 175.900 0.209 0.000 1.154 129 Y CA 2.180 60.465 58.100 0.308 0.000 1.149 129 Y CB -0.883 37.670 38.460 0.155 0.000 0.976 129 Y HN 0.305 nan 8.280 nan 0.000 0.505 130 A N -0.418 122.485 122.820 0.138 0.000 1.883 130 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 130 A C 2.161 179.597 177.584 -0.247 0.000 1.186 130 A CA 1.901 53.986 52.037 0.081 0.000 0.624 130 A CB -1.738 17.435 19.000 0.288 0.000 0.822 130 A HN 0.728 nan 8.150 nan 0.000 0.444 131 Y N 0.839 120.888 120.300 -0.418 0.000 2.165 131 Y HA -0.192 4.357 4.550 -0.001 0.000 0.286 131 Y C 2.051 177.648 175.900 -0.505 0.000 1.155 131 Y CA 2.249 59.944 58.100 -0.674 0.000 1.164 131 Y CB -0.150 38.169 38.460 -0.236 0.000 0.978 131 Y HN 0.479 nan 8.280 nan 0.000 0.513 132 E N -1.589 118.331 120.200 -0.466 0.000 2.478 132 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 132 E C -0.328 175.732 176.600 -0.899 0.000 1.045 132 E CA 0.340 56.353 56.400 -0.646 0.000 0.868 132 E CB 0.077 29.471 29.700 -0.511 0.000 0.885 132 E HN 0.612 nan 8.360 nan 0.000 0.505 133 H N -0.347 118.425 119.070 -0.497 0.000 2.597 133 H HA 0.179 4.735 4.556 -0.000 0.000 0.225 133 H C 0.163 175.342 175.328 -0.247 0.000 1.422 133 H CA -0.187 55.619 56.048 -0.403 0.000 1.335 133 H CB 0.284 29.645 29.762 -0.669 0.000 1.783 133 H HN -0.029 nan 8.280 nan 0.000 0.513 134 Q N 0.662 120.351 119.800 -0.186 0.000 2.364 134 Q HA -0.115 4.225 4.340 -0.000 0.000 0.207 134 Q C 1.056 177.076 176.000 0.034 0.000 0.970 134 Q CA 1.286 57.032 55.803 -0.095 0.000 0.888 134 Q CB 0.305 28.946 28.738 -0.162 0.000 0.951 134 Q HN 0.671 nan 8.270 nan 0.000 0.469 135 D N -0.388 120.023 120.400 0.017 0.000 2.348 135 D HA -0.093 4.546 4.640 -0.000 0.000 0.211 135 D C 1.102 177.450 176.300 0.081 0.000 0.998 135 D CA 0.330 54.356 54.000 0.044 0.000 0.873 135 D CB 0.120 40.931 40.800 0.018 0.000 0.925 135 D HN 0.058 nan 8.370 nan 0.000 0.524 136 R N 0.530 121.106 120.500 0.127 0.000 2.507 136 R HA 0.251 4.591 4.340 -0.000 0.000 0.298 136 R C -0.091 176.347 176.300 0.231 0.000 0.999 136 R CA -0.280 55.925 56.100 0.176 0.000 1.082 136 R CB 0.885 31.338 30.300 0.255 0.000 1.246 136 R HN 0.186 nan 8.270 nan 0.000 0.553 137 I N 0.714 121.413 120.570 0.216 0.000 2.410 137 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 137 I C 1.091 177.307 176.117 0.166 0.000 1.009 137 I CA -0.693 60.763 61.300 0.260 0.000 1.111 137 I CB 1.991 40.184 38.000 0.321 0.000 1.262 137 I HN -0.107 nan 8.210 nan 0.000 0.443 138 K N 4.387 124.860 120.400 0.120 0.000 2.166 138 K HA 0.440 4.760 4.320 -0.000 0.000 0.201 138 K C 0.442 177.093 176.600 0.085 0.000 1.052 138 K CA 0.763 57.089 56.287 0.064 0.000 0.969 138 K CB 0.681 33.185 32.500 0.007 0.000 0.761 138 K HN 0.803 nan 8.250 nan 0.000 0.459 139 A N 0.250 123.157 122.820 0.145 0.000 2.597 139 A HA 0.552 4.872 4.320 -0.000 0.000 0.292 139 A C -1.683 176.081 177.584 0.300 0.000 1.057 139 A CA -0.807 51.368 52.037 0.230 0.000 0.674 139 A CB 0.994 20.125 19.000 0.220 0.000 1.278 139 A HN 0.127 nan 8.150 nan 0.000 0.416 140 I N 1.169 121.943 120.570 0.340 0.000 2.499 140 I HA 0.449 4.618 4.170 -0.000 0.000 0.288 140 I C -0.899 175.363 176.117 0.242 0.000 1.048 140 I CA -0.957 60.526 61.300 0.304 0.000 1.062 140 I CB 2.087 40.271 38.000 0.306 0.000 1.238 140 I HN 0.368 nan 8.210 nan 0.000 0.426 141 V N 6.018 126.020 119.914 0.147 0.000 2.427 141 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 141 V C -0.301 175.918 176.094 0.208 0.000 1.034 141 V CA -0.437 61.880 62.300 0.029 0.000 0.893 141 V CB 1.219 32.980 31.823 -0.104 0.000 0.982 141 V HN 0.750 nan 8.190 nan 0.000 0.452 142 H N 4.294 123.411 119.070 0.078 0.000 2.985 142 H HA 0.841 5.397 4.556 -0.000 0.000 0.360 142 H C -1.102 174.255 175.328 0.049 0.000 1.221 142 H CA -1.511 54.628 56.048 0.152 0.000 1.121 142 H CB 2.240 32.197 29.762 0.325 0.000 1.854 142 H HN 0.672 nan 8.280 nan 0.000 0.551 143 M N -0.190 119.449 119.600 0.066 0.000 2.426 143 M HA 0.306 4.786 4.480 -0.000 0.000 0.289 143 M C -1.218 175.115 176.300 0.055 0.000 1.168 143 M CA -0.683 54.510 55.300 -0.179 0.000 0.933 143 M CB 2.794 35.302 32.600 -0.152 0.000 1.750 143 M HN 0.604 nan 8.290 nan 0.000 0.494 144 E N 1.008 121.234 120.200 0.044 0.000 2.199 144 E HA -0.148 4.202 4.350 -0.000 0.000 0.208 144 E C -0.791 175.813 176.600 0.005 0.000 1.310 144 E CA 1.372 57.796 56.400 0.040 0.000 0.709 144 E CB -1.324 28.270 29.700 -0.178 0.000 1.127 144 E HN 0.858 nan 8.360 nan 0.000 0.354 145 S N -2.142 113.674 115.700 0.193 0.000 2.593 145 S HA 0.547 5.017 4.470 -0.000 0.000 0.297 145 S C 0.430 175.116 174.600 0.144 0.000 1.112 145 S CA -0.991 57.318 58.200 0.181 0.000 1.043 145 S CB 2.472 65.980 63.200 0.514 0.000 1.054 145 S HN 0.019 nan 8.310 nan 0.000 0.516 146 V N 3.390 123.311 119.914 0.013 0.000 2.242 146 V HA 0.043 4.163 4.120 -0.000 0.000 0.242 146 V C 1.434 177.748 176.094 0.366 0.000 1.240 146 V CA 0.003 62.297 62.300 -0.010 0.000 1.211 146 V CB -0.723 30.869 31.823 -0.385 0.000 1.338 146 V HN 0.867 nan 8.190 nan 0.000 0.499 147 V N -0.347 119.756 119.914 0.315 0.000 2.788 147 V HA 0.234 4.353 4.120 -0.000 0.000 0.251 147 V C 0.620 176.877 176.094 0.271 0.000 1.068 147 V CA 1.078 63.585 62.300 0.345 0.000 1.090 147 V CB 0.072 31.980 31.823 0.142 0.000 0.710 147 V HN 0.691 nan 8.190 nan 0.000 0.467 148 D N -1.196 119.281 120.400 0.129 0.000 2.665 148 D HA 0.413 5.053 4.640 -0.000 0.000 0.287 148 D C -0.604 175.687 176.300 -0.015 0.000 1.266 148 D CA 0.255 54.276 54.000 0.034 0.000 0.830 148 D CB 2.269 43.076 40.800 0.011 0.000 1.356 148 D HN 0.258 nan 8.370 nan 0.000 0.437 149 V N -0.621 119.263 119.914 -0.050 0.000 3.376 149 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 149 V C 0.116 176.189 176.094 -0.035 0.000 1.100 149 V CA -0.310 61.963 62.300 -0.044 0.000 1.126 149 V CB 0.445 32.234 31.823 -0.057 0.000 1.085 149 V HN 0.361 nan 8.190 nan 0.000 0.480 150 I N 2.076 122.625 120.570 -0.036 0.000 2.359 150 I HA 0.442 4.611 4.170 -0.000 0.000 0.284 150 I C 0.774 176.861 176.117 -0.050 0.000 1.018 150 I CA -0.098 61.174 61.300 -0.046 0.000 1.173 150 I CB 0.330 38.293 38.000 -0.062 0.000 1.326 150 I HN 0.851 nan 8.210 nan 0.000 0.462 151 E N 2.389 122.560 120.200 -0.048 0.000 2.415 151 E HA 0.131 4.480 4.350 -0.000 0.000 0.197 151 E C 0.492 177.062 176.600 -0.051 0.000 1.007 151 E CA 0.210 56.583 56.400 -0.046 0.000 0.890 151 E CB 0.853 30.529 29.700 -0.040 0.000 0.891 151 E HN 0.568 nan 8.360 nan 0.000 0.496 156 W N 4.260 125.161 121.300 -0.665 0.000 1.950 156 W HA 0.369 5.030 4.660 0.001 0.000 0.289 156 W C -2.394 173.994 176.519 -0.218 0.000 0.883 156 W CA -2.311 54.748 57.345 -0.476 0.000 2.031 156 W CB 0.525 29.838 29.460 -0.245 0.000 2.266 156 W HN 0.025 nan 8.180 nan 0.000 0.400 157 P HA -0.143 nan 4.420 nan 0.000 0.215 157 P C 0.559 177.870 177.300 0.020 0.000 1.153 157 P CA 1.652 64.757 63.100 0.008 0.000 0.853 157 P CB 0.431 32.128 31.700 -0.005 0.000 0.788 158 D N -0.633 119.833 120.400 0.109 0.000 2.434 158 D HA 0.089 4.729 4.640 -0.000 0.000 0.232 158 D C 1.611 177.906 176.300 -0.008 0.000 1.166 158 D CA -0.246 53.800 54.000 0.076 0.000 0.830 158 D CB -0.628 40.253 40.800 0.135 0.000 0.960 158 D HN 0.212 nan 8.370 nan 0.000 0.497 159 I N 0.632 121.034 120.570 -0.281 0.000 2.194 159 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 159 I C 1.873 177.758 176.117 -0.387 0.000 1.093 159 I CA 1.519 62.340 61.300 -0.798 0.000 1.355 159 I CB 0.324 37.645 38.000 -1.131 0.000 1.046 159 I HN -0.033 nan 8.210 nan 0.000 0.413 160 E N 0.339 120.407 120.200 -0.221 0.000 2.077 160 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 160 E C 2.050 178.612 176.600 -0.063 0.000 0.989 160 E CA 1.597 57.922 56.400 -0.125 0.000 0.800 160 E CB -0.151 29.497 29.700 -0.086 0.000 0.746 160 E HN 0.619 nan 8.360 nan 0.000 0.452 161 E N 0.632 120.814 120.200 -0.031 0.000 2.110 161 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 161 E C 1.645 178.267 176.600 0.037 0.000 0.988 161 E CA 1.071 57.477 56.400 0.010 0.000 0.804 161 E CB 0.020 29.738 29.700 0.031 0.000 0.745 161 E HN 0.213 nan 8.360 nan 0.000 0.458 162 D N 0.479 120.917 120.400 0.064 0.000 2.103 162 D HA -0.101 4.538 4.640 -0.000 0.000 0.199 162 D C 1.897 178.261 176.300 0.106 0.000 0.978 162 D CA 0.664 54.748 54.000 0.141 0.000 0.829 162 D CB -0.053 40.946 40.800 0.332 0.000 0.981 162 D HN 0.088 nan 8.370 nan 0.000 0.464 163 I N 1.248 121.836 120.570 0.030 0.000 2.315 163 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 163 I C 2.398 178.539 176.117 0.040 0.000 1.117 163 I CA 0.554 61.876 61.300 0.037 0.000 1.404 163 I CB -1.315 36.666 38.000 -0.030 0.000 1.071 163 I HN -0.125 nan 8.210 nan 0.000 0.419 164 A N 0.882 123.713 122.820 0.018 0.000 1.908 164 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 164 A C 2.358 179.959 177.584 0.028 0.000 1.181 164 A CA 1.621 53.669 52.037 0.018 0.000 0.627 164 A CB -0.904 18.100 19.000 0.007 0.000 0.818 164 A HN 0.384 nan 8.150 nan 0.000 0.445 165 L N -0.847 120.396 121.223 0.034 0.000 2.017 165 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 165 L C 2.185 179.076 176.870 0.036 0.000 1.073 165 L CA 1.936 56.791 54.840 0.025 0.000 0.745 165 L CB -0.422 41.647 42.059 0.017 0.000 0.894 165 L HN 0.321 nan 8.230 nan 0.000 0.432 166 I N -0.458 120.157 120.570 0.075 0.000 2.454 166 I HA -0.253 3.916 4.170 -0.000 0.000 0.254 166 I C 2.233 178.408 176.117 0.097 0.000 1.156 166 I CA 1.461 62.831 61.300 0.117 0.000 1.433 166 I CB -0.361 37.776 38.000 0.228 0.000 1.082 166 I HN 0.254 nan 8.210 nan 0.000 0.432 167 K N -0.068 120.374 120.400 0.071 0.000 2.365 167 K HA 0.046 4.365 4.320 -0.000 0.000 0.197 167 K C 1.146 177.767 176.600 0.036 0.000 1.042 167 K CA 0.589 56.908 56.287 0.052 0.000 0.987 167 K CB -0.101 32.423 32.500 0.040 0.000 0.779 167 K HN 0.453 nan 8.250 nan 0.000 0.484 168 S N 0.768 116.486 115.700 0.030 0.000 2.634 168 S HA 0.065 4.535 4.470 -0.000 0.000 0.261 168 S C 1.023 175.635 174.600 0.020 0.000 1.271 168 S CA -0.618 57.594 58.200 0.020 0.000 0.985 168 S CB 0.927 64.134 63.200 0.012 0.000 0.968 168 S HN 0.013 nan 8.310 nan 0.000 0.568 169 E N 0.273 120.481 120.200 0.014 0.000 2.338 169 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 169 E C 1.635 178.240 176.600 0.008 0.000 1.007 169 E CA 0.848 57.256 56.400 0.013 0.000 0.849 169 E CB -0.382 29.325 29.700 0.011 0.000 0.774 169 E HN 0.808 nan 8.360 nan 0.000 0.506 170 E N 0.725 120.926 120.200 0.001 0.000 2.153 170 E HA -0.103 4.246 4.350 -0.000 0.000 0.194 170 E C 2.034 178.622 176.600 -0.019 0.000 0.988 170 E CA 1.265 57.656 56.400 -0.015 0.000 0.811 170 E CB -0.623 29.061 29.700 -0.027 0.000 0.746 170 E HN 0.283 nan 8.360 nan 0.000 0.466 171 G N 0.644 109.447 108.800 0.006 0.000 2.422 171 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 171 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 171 G C 1.364 176.294 174.900 0.049 0.000 1.146 171 G CA 0.800 45.922 45.100 0.035 0.000 0.769 171 G HN 0.235 nan 8.290 nan 0.000 0.547 172 E N 0.971 121.195 120.200 0.039 0.000 2.051 172 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 172 E C 2.485 179.103 176.600 0.030 0.000 0.991 172 E CA 0.907 57.331 56.400 0.040 0.000 0.799 172 E CB -0.254 29.464 29.700 0.031 0.000 0.748 172 E HN 0.430 nan 8.360 nan 0.000 0.449 173 K N 0.285 120.693 120.400 0.013 0.000 2.057 173 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 173 K C 2.351 178.949 176.600 -0.003 0.000 1.050 173 K CA 1.001 57.291 56.287 0.005 0.000 0.935 173 K CB -0.216 32.280 32.500 -0.007 0.000 0.715 173 K HN 0.103 nan 8.250 nan 0.000 0.439 174 M N 0.427 120.008 119.600 -0.033 0.000 2.108 174 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 174 M C 2.156 178.465 176.300 0.015 0.000 1.066 174 M CA 1.564 56.819 55.300 -0.076 0.000 1.107 174 M CB -0.111 32.355 32.600 -0.223 0.000 1.356 174 M HN -0.039 nan 8.290 nan 0.000 0.406 175 V N -0.570 119.379 119.914 0.058 0.000 2.490 175 V HA -0.069 4.051 4.120 -0.000 0.000 0.238 175 V C 2.074 178.211 176.094 0.072 0.000 1.056 175 V CA 0.785 63.151 62.300 0.110 0.000 1.075 175 V CB -0.462 31.477 31.823 0.192 0.000 0.746 175 V HN 0.383 nan 8.190 nan 0.000 0.479 176 L N -0.230 121.028 121.223 0.059 0.000 2.046 176 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 176 L C 2.654 179.553 176.870 0.049 0.000 1.077 176 L CA 1.545 56.414 54.840 0.049 0.000 0.747 176 L CB -0.541 41.544 42.059 0.043 0.000 0.896 176 L HN 0.383 nan 8.230 nan 0.000 0.432 177 E N 0.020 120.245 120.200 0.043 0.000 2.060 177 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 177 E C 1.311 177.939 176.600 0.047 0.000 0.974 177 E CA 0.748 57.171 56.400 0.039 0.000 0.808 177 E CB 0.098 29.815 29.700 0.028 0.000 0.768 177 E HN 0.495 nan 8.360 nan 0.000 0.453 178 N N 0.886 119.616 118.700 0.050 0.000 2.184 178 N HA -0.023 4.716 4.740 -0.000 0.000 0.206 178 N C -0.144 175.417 175.510 0.086 0.000 1.151 178 N CA -0.024 53.062 53.050 0.061 0.000 0.878 178 N CB 0.451 38.967 38.487 0.049 0.000 1.014 178 N HN 0.010 nan 8.380 nan 0.000 0.512 179 N N 0.699 119.451 118.700 0.086 0.000 2.727 179 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 179 N C 0.669 176.232 175.510 0.089 0.000 1.048 179 N CA -0.050 53.053 53.050 0.088 0.000 0.714 179 N CB -1.599 36.945 38.487 0.095 0.000 0.959 179 N HN 0.247 nan 8.380 nan 0.000 0.544 180 F N 0.190 120.068 119.950 -0.121 0.000 2.063 180 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 180 F C 1.708 177.348 175.800 -0.267 0.000 1.109 180 F CA 2.036 59.874 58.000 -0.269 0.000 1.212 180 F CB -0.503 38.195 39.000 -0.503 0.000 0.973 180 F HN 0.205 nan 8.300 nan 0.000 0.480 181 F N -0.634 119.300 119.950 -0.026 0.000 2.206 181 F HA -0.096 4.431 4.527 -0.001 0.000 0.298 181 F C 2.327 178.067 175.800 -0.101 0.000 1.090 181 F CA 1.280 59.204 58.000 -0.126 0.000 1.323 181 F CB -1.202 37.821 39.000 0.038 0.000 1.028 181 F HN -0.199 nan 8.300 nan 0.000 0.492 182 V N -0.384 119.593 119.914 0.105 0.000 2.346 182 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 182 V C 1.968 178.159 176.094 0.161 0.000 1.037 182 V CA 1.776 64.135 62.300 0.097 0.000 1.029 182 V CB -0.456 31.431 31.823 0.107 0.000 0.663 182 V HN 0.274 nan 8.190 nan 0.000 0.454 183 E N -0.692 119.591 120.200 0.139 0.000 2.318 183 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 183 E C 1.966 178.573 176.600 0.012 0.000 0.998 183 E CA 1.192 57.719 56.400 0.212 0.000 0.859 183 E CB 0.267 30.082 29.700 0.191 0.000 0.812 183 E HN 0.562 nan 8.360 nan 0.000 0.492 184 T N -0.262 114.211 114.554 -0.135 0.000 3.151 184 T HA 0.022 4.372 4.350 -0.000 0.000 0.239 184 T C 2.038 176.538 174.700 -0.334 0.000 0.979 184 T CA 0.109 62.057 62.100 -0.253 0.000 1.194 184 T CB 0.017 68.700 68.868 -0.309 0.000 0.982 184 T HN -0.101 nan 8.240 nan 0.000 0.428 185 V N 2.375 122.003 119.914 -0.476 0.000 2.307 185 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 185 V C 2.438 178.472 176.094 -0.100 0.000 1.045 185 V CA 1.259 63.358 62.300 -0.336 0.000 1.024 185 V CB -0.696 30.957 31.823 -0.283 0.000 0.651 185 V HN 0.267 nan 8.190 nan 0.000 0.449 186 L N 1.872 123.072 121.223 -0.038 0.000 1.971 186 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 186 L C 0.045 176.850 176.870 -0.108 0.000 1.072 186 L CA 2.702 57.489 54.840 -0.088 0.000 0.758 186 L CB -1.927 39.974 42.059 -0.264 0.000 0.889 186 L HN 0.274 nan 8.230 nan 0.000 0.433 187 P HA -0.144 nan 4.420 nan 0.000 0.220 187 P C 1.790 179.008 177.300 -0.137 0.000 1.148 187 P CA 1.868 64.880 63.100 -0.147 0.000 0.803 187 P CB -0.380 31.163 31.700 -0.261 0.000 0.782 188 S N -0.821 114.785 115.700 -0.157 0.000 2.474 188 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 188 S C 1.499 175.979 174.600 -0.200 0.000 0.997 188 S CA 0.755 58.836 58.200 -0.198 0.000 0.949 188 S CB -0.682 62.362 63.200 -0.260 0.000 0.766 188 S HN 0.010 nan 8.310 nan 0.000 0.517 189 K N 0.815 121.165 120.400 -0.083 0.000 2.440 189 K HA 0.468 4.788 4.320 -0.000 0.000 0.206 189 K C -0.386 176.287 176.600 0.122 0.000 1.025 189 K CA -0.074 56.202 56.287 -0.019 0.000 1.135 189 K CB 0.250 32.790 32.500 0.066 0.000 0.856 189 K HN 0.495 nan 8.250 nan 0.000 0.502 190 I N 0.742 121.341 120.570 0.047 0.000 2.474 190 I HA 0.251 4.420 4.170 -0.000 0.000 0.294 190 I C 1.454 177.553 176.117 -0.030 0.000 1.005 190 I CA -0.462 60.855 61.300 0.028 0.000 1.113 190 I CB 1.870 39.874 38.000 0.006 0.000 1.289 190 I HN -0.161 nan 8.210 nan 0.000 0.436 191 M N 4.025 123.609 119.600 -0.026 0.000 2.193 191 M HA 0.020 4.500 4.480 -0.000 0.000 0.265 191 M C 1.162 177.429 176.300 -0.056 0.000 1.071 191 M CA 1.163 56.438 55.300 -0.043 0.000 1.140 191 M CB -0.242 32.341 32.600 -0.030 0.000 1.369 191 M HN 0.563 nan 8.290 nan 0.000 0.423 192 R N 1.511 121.983 120.500 -0.045 0.000 2.649 192 R HA 0.307 4.647 4.340 -0.000 0.000 0.270 192 R C -0.322 175.928 176.300 -0.083 0.000 1.105 192 R CA -0.558 55.509 56.100 -0.055 0.000 1.193 192 R CB 0.697 30.985 30.300 -0.021 0.000 1.120 192 R HN -0.071 nan 8.270 nan 0.000 0.561 193 K N 1.721 122.039 120.400 -0.136 0.000 2.227 193 K HA 0.205 4.525 4.320 -0.000 0.000 0.280 193 K C -0.304 176.299 176.600 0.006 0.000 1.041 193 K CA -0.466 55.704 56.287 -0.195 0.000 0.905 193 K CB 0.748 32.904 32.500 -0.573 0.000 1.068 193 K HN 0.452 nan 8.250 nan 0.000 0.470 194 L N 3.945 125.200 121.223 0.054 0.000 2.456 194 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 194 L C 0.819 177.852 176.870 0.272 0.000 1.189 194 L CA -0.136 54.801 54.840 0.161 0.000 0.846 194 L CB 0.416 42.590 42.059 0.192 0.000 1.111 194 L HN 0.577 nan 8.230 nan 0.000 0.475 195 E N 3.451 123.788 120.200 0.228 0.000 2.415 195 E HA 0.001 4.351 4.350 -0.000 0.000 0.262 195 E C -1.587 175.111 176.600 0.163 0.000 1.038 195 E CA -1.598 54.893 56.400 0.152 0.000 0.921 195 E CB 0.264 29.987 29.700 0.038 0.000 0.950 195 E HN 0.355 nan 8.360 nan 0.000 0.438 196 P HA -0.182 nan 4.420 nan 0.000 0.216 196 P C 0.719 178.092 177.300 0.121 0.000 1.153 196 P CA 1.466 64.649 63.100 0.138 0.000 0.858 196 P CB 0.317 32.062 31.700 0.076 0.000 0.789 197 E N -0.545 119.687 120.200 0.053 0.000 2.150 197 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 197 E C 1.910 178.491 176.600 -0.033 0.000 0.985 197 E CA 0.985 57.384 56.400 -0.001 0.000 0.814 197 E CB -0.555 29.131 29.700 -0.024 0.000 0.752 197 E HN 0.439 nan 8.360 nan 0.000 0.466 198 E N -0.220 120.013 120.200 0.055 0.000 2.046 198 E HA -0.140 4.209 4.350 -0.000 0.000 0.190 198 E C 1.726 178.374 176.600 0.080 0.000 0.982 198 E CA 0.711 57.166 56.400 0.091 0.000 0.800 198 E CB -0.204 29.607 29.700 0.184 0.000 0.756 198 E HN 0.208 nan 8.360 nan 0.000 0.449 199 F N 1.786 121.779 119.950 0.072 0.000 2.161 199 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 199 F C 2.155 177.982 175.800 0.045 0.000 1.089 199 F CA 1.284 59.355 58.000 0.118 0.000 1.282 199 F CB -0.311 38.740 39.000 0.086 0.000 1.010 199 F HN -0.062 nan 8.300 nan 0.000 0.485 200 A N 0.229 122.989 122.820 -0.099 0.000 1.972 200 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 200 A C 2.404 179.825 177.584 -0.273 0.000 1.169 200 A CA 1.612 53.541 52.037 -0.180 0.000 0.635 200 A CB -1.463 17.502 19.000 -0.059 0.000 0.810 200 A HN 0.473 nan 8.150 nan 0.000 0.446 201 A N -1.686 120.863 122.820 -0.451 0.000 1.969 201 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 201 A C 2.009 179.261 177.584 -0.554 0.000 1.169 201 A CA 1.386 52.988 52.037 -0.725 0.000 0.635 201 A CB -0.615 17.332 19.000 -1.753 0.000 0.810 201 A HN 0.555 nan 8.150 nan 0.000 0.445 202 Y N -1.209 118.850 120.300 -0.401 0.000 2.286 202 Y HA 0.005 4.555 4.550 -0.001 0.000 0.293 202 Y C 2.109 177.858 175.900 -0.253 0.000 1.124 202 Y CA 0.931 58.864 58.100 -0.280 0.000 1.178 202 Y CB -0.386 37.910 38.460 -0.274 0.000 1.010 202 Y HN 0.324 nan 8.280 nan 0.000 0.536 203 L N 0.395 121.436 121.223 -0.303 0.000 2.156 203 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 203 L C 2.165 178.981 176.870 -0.090 0.000 1.095 203 L CA 1.681 56.385 54.840 -0.227 0.000 0.770 203 L CB -0.759 41.053 42.059 -0.413 0.000 0.914 203 L HN 0.115 nan 8.230 nan 0.000 0.439 204 E N 0.261 120.397 120.200 -0.107 0.000 2.086 204 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 204 E C -0.504 175.972 176.600 -0.206 0.000 1.012 204 E CA 2.249 58.593 56.400 -0.093 0.000 0.812 204 E CB -1.293 28.423 29.700 0.026 0.000 0.743 204 E HN 0.378 nan 8.360 nan 0.000 0.453 205 P HA -0.081 nan 4.420 nan 0.000 0.220 205 P C 0.107 177.034 177.300 -0.621 0.000 1.148 205 P CA 1.079 63.805 63.100 -0.624 0.000 0.803 205 P CB 0.027 31.142 31.700 -0.976 0.000 0.782 206 F N -1.311 118.617 119.950 -0.037 0.000 2.708 206 F HA 0.339 4.865 4.527 -0.001 0.000 0.300 206 F C 1.780 177.572 175.800 -0.013 0.000 1.118 206 F CA -0.696 57.294 58.000 -0.017 0.000 1.307 206 F CB -0.320 38.685 39.000 0.009 0.000 0.986 206 F HN -0.215 nan 8.300 nan 0.000 0.522 207 K N 0.298 120.742 120.400 0.074 0.000 2.097 207 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 207 K C 0.554 177.191 176.600 0.062 0.000 1.050 207 K CA 0.900 57.219 56.287 0.053 0.000 0.938 207 K CB 0.254 32.758 32.500 0.006 0.000 0.718 207 K HN 0.073 nan 8.250 nan 0.000 0.442 208 E N 1.778 122.011 120.200 0.055 0.000 2.343 208 E HA 0.078 4.428 4.350 -0.000 0.000 0.269 208 E C -0.489 176.155 176.600 0.073 0.000 1.047 208 E CA 0.052 56.483 56.400 0.052 0.000 0.874 208 E CB 1.203 30.924 29.700 0.034 0.000 1.033 208 E HN 0.115 nan 8.360 nan 0.000 0.409 209 K N 0.468 120.903 120.400 0.060 0.000 2.168 209 K HA 0.450 4.769 4.320 -0.000 0.000 0.258 209 K C 0.692 177.326 176.600 0.056 0.000 1.010 209 K CA 0.237 56.560 56.287 0.060 0.000 0.929 209 K CB 0.537 33.065 32.500 0.047 0.000 0.998 209 K HN 0.738 nan 8.250 nan 0.000 0.479 210 G N 1.221 110.054 108.800 0.055 0.000 2.482 210 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.214 210 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.214 210 G C 0.531 175.464 174.900 0.055 0.000 1.271 210 G CA 0.179 45.309 45.100 0.049 0.000 0.944 210 G HN 0.617 nan 8.290 nan 0.000 0.568 211 E N -0.444 119.786 120.200 0.051 0.000 2.265 211 E HA 0.000 4.350 4.350 -0.000 0.000 0.196 211 E C 2.521 179.157 176.600 0.059 0.000 0.996 211 E CA 1.958 58.391 56.400 0.054 0.000 0.832 211 E CB -0.219 29.515 29.700 0.056 0.000 0.756 211 E HN 1.095 nan 8.360 nan 0.000 0.491 212 V N 0.396 120.355 119.914 0.074 0.000 2.688 212 V HA -0.226 3.894 4.120 -0.000 0.000 0.256 212 V C 1.710 177.918 176.094 0.190 0.000 1.084 212 V CA 1.972 64.334 62.300 0.104 0.000 1.103 212 V CB -0.266 31.617 31.823 0.101 0.000 0.688 212 V HN 0.250 nan 8.190 nan 0.000 0.480 213 R N -0.791 119.784 120.500 0.125 0.000 2.310 213 R HA 0.037 4.377 4.340 -0.000 0.000 0.202 213 R C 2.155 178.382 176.300 -0.122 0.000 0.933 213 R CA 0.263 56.351 56.100 -0.020 0.000 1.054 213 R CB -0.231 30.053 30.300 -0.025 0.000 0.985 213 R HN 0.337 nan 8.270 nan 0.000 0.489 214 R N 2.044 122.502 120.500 -0.070 0.000 2.134 214 R HA -0.145 4.195 4.340 -0.000 0.000 0.248 214 R C -0.997 175.198 176.300 -0.175 0.000 1.143 214 R CA 1.919 57.969 56.100 -0.083 0.000 0.957 214 R CB -1.352 28.941 30.300 -0.012 0.000 0.867 214 R HN 0.123 nan 8.270 nan 0.000 0.441 215 P HA -0.115 nan 4.420 nan 0.000 0.218 215 P C 0.900 178.128 177.300 -0.120 0.000 1.148 215 P CA 2.220 65.125 63.100 -0.326 0.000 0.822 215 P CB -0.319 31.204 31.700 -0.294 0.000 0.784 216 T N -3.871 110.595 114.554 -0.146 0.000 3.055 216 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 216 T C 1.552 176.267 174.700 0.024 0.000 1.111 216 T CA 0.430 62.496 62.100 -0.057 0.000 1.118 216 T CB -0.743 68.000 68.868 -0.209 0.000 0.909 216 T HN -0.057 nan 8.240 nan 0.000 0.501 217 L N 0.987 122.237 121.223 0.045 0.000 2.253 217 L HA 0.392 4.732 4.340 -0.000 0.000 0.205 217 L C 2.504 179.398 176.870 0.040 0.000 1.078 217 L CA 1.117 56.029 54.840 0.120 0.000 0.805 217 L CB -0.697 41.434 42.059 0.120 0.000 0.963 217 L HN 0.157 nan 8.230 nan 0.000 0.459 218 S N -0.862 114.815 115.700 -0.039 0.000 2.382 218 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 218 S C 1.616 176.120 174.600 -0.161 0.000 1.027 218 S CA 1.648 59.784 58.200 -0.107 0.000 0.991 218 S CB -0.576 62.532 63.200 -0.154 0.000 0.823 218 S HN 0.580 nan 8.310 nan 0.000 0.469 219 W N 2.198 123.373 121.300 -0.207 0.000 2.332 219 W HA -0.115 4.546 4.660 0.002 0.000 0.321 219 W C -0.648 175.672 176.519 -0.331 0.000 1.219 219 W CA 0.773 57.840 57.345 -0.463 0.000 1.277 219 W CB -1.385 27.832 29.460 -0.405 0.000 1.161 219 W HN 0.247 nan 8.180 nan 0.000 0.476 220 P HA -0.172 nan 4.420 nan 0.000 0.218 220 P C 0.820 178.227 177.300 0.178 0.000 1.148 220 P CA 1.776 64.985 63.100 0.181 0.000 0.822 220 P CB -0.262 31.470 31.700 0.053 0.000 0.784 221 R N -0.239 120.320 120.500 0.097 0.000 2.280 221 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 221 R C 1.729 178.062 176.300 0.055 0.000 1.043 221 R CA 0.595 56.739 56.100 0.073 0.000 1.006 221 R CB -0.266 30.058 30.300 0.041 0.000 0.885 221 R HN 0.225 nan 8.270 nan 0.000 0.467 222 E N 0.768 120.982 120.200 0.024 0.000 2.502 222 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 222 E C 0.298 177.068 176.600 0.283 0.000 1.062 222 E CA -0.064 56.345 56.400 0.016 0.000 0.867 222 E CB -0.116 29.397 29.700 -0.312 0.000 0.888 222 E HN 0.159 nan 8.360 nan 0.000 0.510 223 I N 3.496 124.284 120.570 0.363 0.000 2.821 223 I HA -0.089 4.081 4.170 -0.000 0.000 0.294 223 I C -1.999 174.262 176.117 0.240 0.000 1.210 223 I CA -1.453 60.091 61.300 0.406 0.000 1.430 223 I CB 0.568 38.708 38.000 0.233 0.000 1.356 223 I HN -0.197 nan 8.210 nan 0.000 0.563 224 P HA 0.089 nan 4.420 nan 0.000 0.225 224 P C -0.538 176.781 177.300 0.032 0.000 1.768 224 P CA -0.028 63.137 63.100 0.109 0.000 0.943 224 P CB -0.353 31.400 31.700 0.088 0.000 1.936 225 L N 1.006 122.240 121.223 0.019 0.000 2.418 225 L HA 0.039 4.379 4.340 -0.000 0.000 0.274 225 L C 2.094 178.951 176.870 -0.022 0.000 1.135 225 L CA -0.412 54.414 54.840 -0.024 0.000 0.870 225 L CB 1.040 43.073 42.059 -0.044 0.000 1.154 225 L HN -0.038 nan 8.230 nan 0.000 0.462 226 V N 2.261 122.156 119.914 -0.032 0.000 2.392 226 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 226 V C 1.135 177.212 176.094 -0.027 0.000 1.059 226 V CA 1.481 63.763 62.300 -0.030 0.000 1.051 226 V CB -0.544 31.258 31.823 -0.034 0.000 0.658 226 V HN 0.637 nan 8.190 nan 0.000 0.455 227 K N 0.701 121.081 120.400 -0.033 0.000 2.231 227 K HA 0.477 4.797 4.320 -0.000 0.000 0.275 227 K C 0.866 177.449 176.600 -0.029 0.000 1.105 227 K CA 0.635 56.903 56.287 -0.030 0.000 0.931 227 K CB 0.376 32.854 32.500 -0.036 0.000 1.296 227 K HN 0.430 nan 8.250 nan 0.000 0.446 228 G N 1.950 110.739 108.800 -0.019 0.000 2.213 228 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.226 228 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.226 228 G C 0.570 175.468 174.900 -0.004 0.000 0.992 228 G CA -0.276 44.816 45.100 -0.013 0.000 0.632 228 G HN 0.745 nan 8.290 nan 0.000 0.511 229 G N 0.451 109.251 108.800 -0.001 0.000 2.527 229 G HA2 0.447 4.406 3.960 -0.000 0.000 0.248 229 G HA3 0.447 4.406 3.960 -0.000 0.000 0.248 229 G C 0.264 175.174 174.900 0.016 0.000 1.231 229 G CA -0.292 44.818 45.100 0.018 0.000 0.838 229 G HN 0.292 nan 8.290 nan 0.000 0.570 230 K N 2.420 122.836 120.400 0.027 0.000 2.437 230 K HA -0.002 4.317 4.320 -0.000 0.000 0.277 230 K C -1.541 175.064 176.600 0.009 0.000 1.073 230 K CA -0.864 55.433 56.287 0.016 0.000 1.105 230 K CB 1.444 33.954 32.500 0.017 0.000 0.881 230 K HN 0.200 nan 8.250 nan 0.000 0.475 231 P HA -0.191 nan 4.420 nan 0.000 0.218 231 P C 0.741 178.033 177.300 -0.014 0.000 1.148 231 P CA 1.215 64.310 63.100 -0.008 0.000 0.822 231 P CB 0.193 31.888 31.700 -0.009 0.000 0.784 232 D N -0.609 119.784 120.400 -0.011 0.000 2.144 232 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 232 D C 1.753 178.036 176.300 -0.028 0.000 0.978 232 D CA 1.065 55.054 54.000 -0.018 0.000 0.833 232 D CB -1.328 39.464 40.800 -0.012 0.000 0.961 232 D HN 0.052 nan 8.370 nan 0.000 0.470 233 V N 0.708 120.618 119.914 -0.007 0.000 2.453 233 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 233 V C 2.881 178.971 176.094 -0.006 0.000 1.048 233 V CA 0.950 63.260 62.300 0.016 0.000 1.049 233 V CB -0.342 31.536 31.823 0.092 0.000 0.672 233 V HN 0.097 nan 8.190 nan 0.000 0.457 234 V N -0.063 119.846 119.914 -0.009 0.000 2.282 234 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 234 V C 2.539 178.576 176.094 -0.094 0.000 1.057 234 V CA 2.479 64.754 62.300 -0.041 0.000 1.032 234 V CB -0.662 31.145 31.823 -0.027 0.000 0.645 234 V HN 0.544 nan 8.190 nan 0.000 0.447 235 Q N -0.145 119.605 119.800 -0.083 0.000 2.079 235 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 235 Q C 1.962 177.864 176.000 -0.164 0.000 0.974 235 Q CA 1.790 57.532 55.803 -0.103 0.000 0.840 235 Q CB -0.439 28.262 28.738 -0.061 0.000 0.898 235 Q HN 0.653 nan 8.270 nan 0.000 0.430 236 I N -0.716 119.756 120.570 -0.163 0.000 2.151 236 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 236 I C 1.954 177.806 176.117 -0.442 0.000 1.080 236 I CA 1.192 62.356 61.300 -0.227 0.000 1.339 236 I CB -0.281 37.573 38.000 -0.243 0.000 1.039 236 I HN 0.079 nan 8.210 nan 0.000 0.409 237 V N 0.414 120.022 119.914 -0.510 0.000 2.453 237 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 237 V C 2.487 178.165 176.094 -0.694 0.000 1.048 237 V CA 1.544 63.272 62.300 -0.955 0.000 1.049 237 V CB -0.748 30.798 31.823 -0.463 0.000 0.672 237 V HN 0.347 nan 8.190 nan 0.000 0.457 238 R N 0.335 120.614 120.500 -0.370 0.000 2.091 238 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 238 R C 2.271 178.410 176.300 -0.268 0.000 1.136 238 R CA 1.756 57.708 56.100 -0.246 0.000 0.959 238 R CB -0.434 29.773 30.300 -0.154 0.000 0.856 238 R HN 0.523 nan 8.270 nan 0.000 0.437 239 N N 0.416 118.902 118.700 -0.357 0.000 2.058 239 N HA -0.184 4.555 4.740 -0.000 0.000 0.191 239 N C 1.758 176.954 175.510 -0.524 0.000 1.037 239 N CA 1.585 54.348 53.050 -0.479 0.000 0.848 239 N CB -0.598 37.474 38.487 -0.693 0.000 1.021 239 N HN 0.383 nan 8.380 nan 0.000 0.422 240 Y N 0.671 120.707 120.300 -0.440 0.000 2.373 240 Y HA 0.126 4.676 4.550 -0.000 0.000 0.293 240 Y C 1.781 177.597 175.900 -0.140 0.000 1.129 240 Y CA 0.664 58.656 58.100 -0.181 0.000 1.226 240 Y CB -1.120 37.350 38.460 0.016 0.000 1.000 240 Y HN 0.043 nan 8.280 nan 0.000 0.549 241 N N 1.431 120.122 118.700 -0.014 0.000 2.084 241 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 241 N C 2.002 177.488 175.510 -0.040 0.000 1.030 241 N CA 1.680 54.725 53.050 -0.008 0.000 0.849 241 N CB -0.229 38.259 38.487 0.003 0.000 1.012 241 N HN 0.524 nan 8.380 nan 0.000 0.423 242 A N 0.401 123.205 122.820 -0.027 0.000 1.908 242 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 242 A C 2.157 179.759 177.584 0.029 0.000 1.181 242 A CA 1.474 53.517 52.037 0.009 0.000 0.627 242 A CB -1.247 17.764 19.000 0.018 0.000 0.818 242 A HN 0.653 nan 8.150 nan 0.000 0.445 243 Y N 0.418 120.704 120.300 -0.024 0.000 2.181 243 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 243 Y C 1.804 177.640 175.900 -0.106 0.000 1.146 243 Y CA 1.774 59.892 58.100 0.031 0.000 1.164 243 Y CB -0.401 38.205 38.460 0.243 0.000 0.982 243 Y HN 0.188 nan 8.280 nan 0.000 0.515 244 L N 0.128 120.934 121.223 -0.697 0.000 2.093 244 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 244 L C 2.593 179.051 176.870 -0.686 0.000 1.085 244 L CA 1.310 55.493 54.840 -1.095 0.000 0.755 244 L CB -0.492 40.489 42.059 -1.796 0.000 0.904 244 L HN 0.107 nan 8.230 nan 0.000 0.435 245 R N -0.100 120.211 120.500 -0.315 0.000 2.241 245 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 245 R C 1.724 177.997 176.300 -0.045 0.000 1.101 245 R CA 1.047 57.151 56.100 0.007 0.000 0.995 245 R CB -0.186 30.165 30.300 0.084 0.000 0.870 245 R HN 0.324 nan 8.270 nan 0.000 0.463 246 A N 0.461 123.205 122.820 -0.126 0.000 2.390 246 A HA 0.045 4.364 4.320 -0.000 0.000 0.232 246 A C 0.819 178.334 177.584 -0.115 0.000 1.233 246 A CA -0.216 51.776 52.037 -0.075 0.000 0.907 246 A CB 0.435 19.421 19.000 -0.023 0.000 0.967 246 A HN 0.175 nan 8.150 nan 0.000 0.512 247 S N -0.019 115.543 115.700 -0.229 0.000 3.812 247 S HA 0.202 4.672 4.470 -0.000 0.000 0.195 247 S C -0.207 174.334 174.600 -0.098 0.000 1.460 247 S CA -0.114 57.946 58.200 -0.234 0.000 1.052 247 S CB -0.321 62.581 63.200 -0.497 0.000 1.385 247 S HN 0.354 nan 8.310 nan 0.000 0.490 248 D N 1.533 121.909 120.400 -0.040 0.000 2.218 248 D HA -0.080 4.559 4.640 -0.000 0.000 0.204 248 D C 0.835 177.142 176.300 0.011 0.000 0.976 248 D CA 0.914 54.913 54.000 -0.002 0.000 0.853 248 D CB 0.033 40.838 40.800 0.009 0.000 0.939 248 D HN 0.430 nan 8.370 nan 0.000 0.481 249 D N -0.119 120.287 120.400 0.010 0.000 2.340 249 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 249 D C -0.123 176.198 176.300 0.034 0.000 1.039 249 D CA 0.018 54.032 54.000 0.024 0.000 0.866 249 D CB 0.244 41.060 40.800 0.027 0.000 0.913 249 D HN 0.144 nan 8.370 nan 0.000 0.523 250 L N 2.375 123.617 121.223 0.032 0.000 2.277 250 L HA 0.378 4.718 4.340 -0.000 0.000 0.284 250 L C -2.588 174.337 176.870 0.091 0.000 1.028 250 L CA -2.220 52.657 54.840 0.060 0.000 0.835 250 L CB 1.181 43.264 42.059 0.040 0.000 1.215 250 L HN -0.306 nan 8.230 nan 0.000 0.425 251 P HA 0.200 nan 4.420 nan 0.000 0.271 251 P C -1.331 176.193 177.300 0.373 0.000 1.216 251 P CA 0.017 63.235 63.100 0.196 0.000 0.771 251 P CB 0.542 32.294 31.700 0.087 0.000 0.864 252 K N 1.881 122.491 120.400 0.351 0.000 2.435 252 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 252 K C -1.198 175.352 176.600 -0.083 0.000 0.954 252 K CA -1.017 55.407 56.287 0.230 0.000 0.820 252 K CB 2.029 34.648 32.500 0.199 0.000 1.292 252 K HN 0.221 nan 8.250 nan 0.000 0.436 253 L N 2.557 123.513 121.223 -0.444 0.000 2.376 253 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 253 L C -1.696 174.989 176.870 -0.308 0.000 0.987 253 L CA -0.503 53.957 54.840 -0.633 0.000 0.828 253 L CB 1.065 42.381 42.059 -1.237 0.000 1.249 253 L HN 0.584 nan 8.230 nan 0.000 0.409 254 F N 6.227 125.881 119.950 -0.494 0.000 2.411 254 F HA 0.602 5.129 4.527 -0.001 0.000 0.352 254 F C -0.450 175.181 175.800 -0.281 0.000 1.123 254 F CA -0.753 56.965 58.000 -0.471 0.000 1.044 254 F CB 0.912 39.675 39.000 -0.395 0.000 1.135 254 F HN 0.325 nan 8.300 nan 0.000 0.461 255 I N 5.954 125.990 120.570 -0.890 0.000 2.306 255 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 255 I C -0.055 175.565 176.117 -0.828 0.000 1.036 255 I CA -0.454 60.470 61.300 -0.627 0.000 1.221 255 I CB 1.002 38.784 38.000 -0.363 0.000 1.385 255 I HN 0.595 nan 8.210 nan 0.000 0.472 256 E N 4.638 124.555 120.200 -0.473 0.000 2.301 256 E HA 0.249 4.599 4.350 -0.000 0.000 0.275 256 E C -0.651 175.872 176.600 -0.128 0.000 1.030 256 E CA -0.320 55.947 56.400 -0.222 0.000 0.852 256 E CB 1.357 31.113 29.700 0.093 0.000 1.060 256 E HN 0.496 nan 8.360 nan 0.000 0.401 257 S N 2.408 118.070 115.700 -0.064 0.000 2.554 257 S HA 0.169 4.639 4.470 -0.000 0.000 0.278 257 S C -1.049 173.554 174.600 0.006 0.000 1.242 257 S CA -0.635 57.545 58.200 -0.032 0.000 1.051 257 S CB 0.984 64.174 63.200 -0.018 0.000 0.986 257 S HN 0.535 nan 8.310 nan 0.000 0.502 258 D N 3.175 123.578 120.400 0.005 0.000 2.505 258 D HA 0.410 5.050 4.640 -0.000 0.000 0.250 258 D C -1.884 174.424 176.300 0.015 0.000 1.164 258 D CA -1.995 52.014 54.000 0.015 0.000 0.870 258 D CB 1.827 42.635 40.800 0.013 0.000 1.160 258 D HN 0.217 nan 8.370 nan 0.000 0.549 259 P HA 0.198 nan 4.420 nan 0.000 0.245 259 P C 0.722 178.050 177.300 0.046 0.000 1.206 259 P CA 0.319 63.438 63.100 0.031 0.000 0.781 259 P CB 0.303 32.022 31.700 0.031 0.000 0.994 260 G N 0.872 109.704 108.800 0.054 0.000 2.804 260 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.230 260 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.230 260 G C -1.294 173.686 174.900 0.133 0.000 1.386 260 G CA -0.436 44.714 45.100 0.084 0.000 0.875 260 G HN 0.339 nan 8.290 nan 0.000 0.557 261 F N -0.133 119.783 119.950 -0.056 0.000 2.612 261 F HA 0.543 5.070 4.527 -0.001 0.000 0.332 261 F C 0.283 176.028 175.800 -0.093 0.000 1.167 261 F CA -0.769 57.111 58.000 -0.199 0.000 0.970 261 F CB 0.649 39.458 39.000 -0.319 0.000 1.234 261 F HN 0.863 nan 8.300 nan 0.000 0.453 262 F N 2.500 122.139 119.950 -0.519 0.000 2.970 262 F HA -0.264 4.263 4.527 -0.001 0.000 0.251 262 F C 1.119 176.869 175.800 -0.082 0.000 0.993 262 F CA 1.012 58.814 58.000 -0.330 0.000 0.869 262 F CB -2.314 36.442 39.000 -0.408 0.000 0.762 262 F HN 0.462 nan 8.300 nan 0.000 0.817 263 S N -1.405 114.373 115.700 0.131 0.000 2.556 263 S HA 0.034 4.504 4.470 -0.000 0.000 0.216 263 S C 1.649 176.308 174.600 0.100 0.000 0.970 263 S CA 0.076 58.357 58.200 0.136 0.000 0.912 263 S CB 0.100 63.384 63.200 0.139 0.000 0.790 263 S HN 0.435 nan 8.310 nan 0.000 0.504 264 N N 3.100 121.839 118.700 0.064 0.000 2.104 264 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 264 N C 1.784 177.292 175.510 -0.004 0.000 1.024 264 N CA 1.440 54.502 53.050 0.020 0.000 0.853 264 N CB -0.502 37.985 38.487 -0.001 0.000 1.008 264 N HN 0.477 nan 8.380 nan 0.000 0.424 265 A N 0.772 123.598 122.820 0.009 0.000 1.969 265 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 265 A C 2.296 179.863 177.584 -0.029 0.000 1.169 265 A CA 0.695 52.722 52.037 -0.015 0.000 0.635 265 A CB -0.497 18.506 19.000 0.004 0.000 0.810 265 A HN 0.214 nan 8.150 nan 0.000 0.445 266 I N -0.521 120.061 120.570 0.020 0.000 2.202 266 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 266 I C 2.345 178.379 176.117 -0.138 0.000 1.091 266 I CA 1.144 62.457 61.300 0.022 0.000 1.368 266 I CB -0.463 37.638 38.000 0.168 0.000 1.058 266 I HN 0.143 nan 8.210 nan 0.000 0.410 267 V N 0.693 120.552 119.914 -0.092 0.000 2.287 267 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 267 V C 2.527 178.438 176.094 -0.304 0.000 1.053 267 V CA 1.795 63.956 62.300 -0.232 0.000 1.027 267 V CB -0.672 31.132 31.823 -0.033 0.000 0.646 267 V HN 0.391 nan 8.190 nan 0.000 0.447 268 E N 0.644 120.723 120.200 -0.203 0.000 2.110 268 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 268 E C 2.339 178.786 176.600 -0.255 0.000 0.988 268 E CA 1.412 57.690 56.400 -0.204 0.000 0.804 268 E CB -0.863 28.755 29.700 -0.137 0.000 0.745 268 E HN 0.613 nan 8.360 nan 0.000 0.458 269 G N 1.036 109.673 108.800 -0.271 0.000 2.418 269 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 269 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 269 G C 1.738 176.232 174.900 -0.677 0.000 1.158 269 G CA 1.227 46.113 45.100 -0.358 0.000 0.771 269 G HN 0.404 nan 8.290 nan 0.000 0.545 270 A N 0.728 123.152 122.820 -0.659 0.000 1.972 270 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 270 A C 2.213 179.527 177.584 -0.449 0.000 1.169 270 A CA 1.763 53.352 52.037 -0.748 0.000 0.635 270 A CB -0.295 18.009 19.000 -1.160 0.000 0.810 270 A HN 0.380 nan 8.150 nan 0.000 0.446 271 K N -0.260 119.965 120.400 -0.293 0.000 2.504 271 K HA -0.016 4.304 4.320 -0.000 0.000 0.195 271 K C 1.190 177.731 176.600 -0.098 0.000 1.036 271 K CA 0.777 57.012 56.287 -0.087 0.000 0.984 271 K CB 0.002 32.347 32.500 -0.257 0.000 0.788 271 K HN 0.444 nan 8.250 nan 0.000 0.488 272 K N 0.112 120.358 120.400 -0.256 0.000 2.426 272 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 272 K C -0.319 176.342 176.600 0.101 0.000 1.028 272 K CA 0.203 56.421 56.287 -0.114 0.000 1.047 272 K CB 0.281 32.700 32.500 -0.136 0.000 0.821 272 K HN -0.062 nan 8.250 nan 0.000 0.513 273 F N 2.751 122.694 119.950 -0.011 0.000 2.405 273 F HA 0.288 4.815 4.527 -0.000 0.000 0.355 273 F C -1.895 173.904 175.800 -0.001 0.000 1.121 273 F CA -4.124 53.849 58.000 -0.045 0.000 1.112 273 F CB 0.285 39.233 39.000 -0.086 0.000 1.126 273 F HN -0.128 nan 8.300 nan 0.000 0.481 274 P HA 0.026 nan 4.420 nan 0.000 0.274 274 P C 0.134 177.488 177.300 0.090 0.000 1.256 274 P CA -0.164 63.000 63.100 0.106 0.000 0.795 274 P CB 0.595 32.331 31.700 0.060 0.000 1.038 275 N N -1.331 117.416 118.700 0.078 0.000 2.727 275 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 275 N C -1.134 174.412 175.510 0.060 0.000 1.048 275 N CA 0.844 53.937 53.050 0.071 0.000 0.714 275 N CB -1.643 36.883 38.487 0.065 0.000 0.959 275 N HN 0.361 nan 8.380 nan 0.000 0.544 276 T N 0.729 115.280 114.554 -0.005 0.000 2.770 276 T HA 0.276 4.626 4.350 -0.000 0.000 0.283 276 T C 0.065 174.505 174.700 -0.434 0.000 0.988 276 T CA -0.639 61.320 62.100 -0.235 0.000 0.957 276 T CB 1.914 70.538 68.868 -0.406 0.000 0.930 276 T HN 0.235 nan 8.240 nan 0.000 0.443 277 E N 2.728 122.722 120.200 -0.343 0.000 2.249 277 E HA 0.431 4.780 4.350 -0.000 0.000 0.280 277 E C -1.226 175.073 176.600 -0.502 0.000 1.016 277 E CA -0.598 55.642 56.400 -0.267 0.000 0.830 277 E CB 0.569 30.250 29.700 -0.033 0.000 1.081 277 E HN 0.426 nan 8.360 nan 0.000 0.395 278 F N 3.962 123.908 119.950 -0.006 0.000 2.458 278 F HA 0.381 4.908 4.527 -0.001 0.000 0.336 278 F C 0.005 175.729 175.800 -0.128 0.000 1.114 278 F CA -0.761 57.227 58.000 -0.020 0.000 0.987 278 F CB 1.628 40.645 39.000 0.027 0.000 1.130 278 F HN 0.256 nan 8.300 nan 0.000 0.458 279 V N 0.213 120.070 119.914 -0.096 0.000 3.141 279 V HA 0.729 4.848 4.120 -0.000 0.000 0.312 279 V C -1.257 174.704 176.094 -0.221 0.000 1.157 279 V CA -1.112 60.985 62.300 -0.338 0.000 1.041 279 V CB 2.141 33.389 31.823 -0.959 0.000 1.071 279 V HN 0.764 nan 8.190 nan 0.000 0.441 280 K N 1.193 121.480 120.400 -0.189 0.000 2.482 280 K HA 0.800 5.119 4.320 -0.000 0.000 0.251 280 K C -1.256 175.348 176.600 0.007 0.000 0.936 280 K CA -0.518 55.729 56.287 -0.068 0.000 0.791 280 K CB 2.298 34.791 32.500 -0.010 0.000 1.213 280 K HN 1.329 nan 8.250 nan 0.000 0.428 281 V N -0.209 119.708 119.914 0.005 0.000 3.102 281 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 281 V C -0.782 175.318 176.094 0.010 0.000 1.135 281 V CA -1.170 61.158 62.300 0.046 0.000 1.022 281 V CB 1.636 33.500 31.823 0.068 0.000 1.056 281 V HN 0.849 nan 8.190 nan 0.000 0.436 282 K N 0.884 121.291 120.400 0.012 0.000 2.401 282 K HA 0.617 4.937 4.320 -0.000 0.000 0.278 282 K C 0.048 176.640 176.600 -0.012 0.000 1.018 282 K CA 0.940 57.227 56.287 0.000 0.000 0.981 282 K CB 0.375 32.874 32.500 -0.002 0.000 0.933 282 K HN 1.687 nan 8.250 nan 0.000 0.477 283 G N 2.096 110.890 108.800 -0.010 0.000 2.336 283 G HA2 0.111 4.070 3.960 -0.000 0.000 0.300 283 G HA3 0.111 4.070 3.960 -0.000 0.000 0.300 283 G C -0.671 174.229 174.900 0.001 0.000 1.375 283 G CA -0.821 44.271 45.100 -0.014 0.000 0.885 283 G HN 0.542 nan 8.290 nan 0.000 0.599 284 L N -1.482 119.744 121.223 0.006 0.000 2.737 284 L HA 0.374 4.713 4.340 -0.000 0.000 0.182 284 L C 2.063 178.965 176.870 0.052 0.000 1.361 284 L CA 0.736 55.594 54.840 0.031 0.000 0.955 284 L CB -0.192 41.860 42.059 -0.012 0.000 1.267 284 L HN 0.745 nan 8.230 nan 0.000 0.572 285 H N -1.066 117.937 119.070 -0.112 0.000 2.430 285 H HA 0.205 4.761 4.556 -0.000 0.000 0.297 285 H C 0.262 175.434 175.328 -0.260 0.000 1.016 285 H CA 0.156 56.068 56.048 -0.228 0.000 1.294 285 H CB 0.361 29.851 29.762 -0.454 0.000 1.465 285 H HN 0.067 nan 8.280 nan 0.000 0.547 286 F N 2.995 122.910 119.950 -0.057 0.000 2.606 286 F HA 0.142 4.668 4.527 -0.001 0.000 0.347 286 F C 0.528 176.177 175.800 -0.251 0.000 1.207 286 F CA -0.509 57.351 58.000 -0.233 0.000 1.306 286 F CB 0.193 39.099 39.000 -0.158 0.000 1.657 286 F HN 0.172 nan 8.300 nan 0.000 0.606 287 L N -1.007 120.106 121.223 -0.182 0.000 2.265 287 L HA -0.134 4.206 4.340 -0.000 0.000 0.215 287 L C 1.800 178.595 176.870 -0.125 0.000 1.117 287 L CA 1.113 55.877 54.840 -0.126 0.000 0.782 287 L CB -1.806 40.178 42.059 -0.125 0.000 0.914 287 L HN 0.236 nan 8.230 nan 0.000 0.441 288 Q N 0.528 120.200 119.800 -0.213 0.000 2.234 288 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 288 Q C 2.053 177.987 176.000 -0.109 0.000 0.980 288 Q CA 1.465 57.155 55.803 -0.189 0.000 0.869 288 Q CB -0.316 28.190 28.738 -0.387 0.000 0.912 288 Q HN 0.573 nan 8.270 nan 0.000 0.436 289 E N -0.190 119.963 120.200 -0.080 0.000 2.385 289 E HA -0.050 4.299 4.350 -0.000 0.000 0.194 289 E C 0.593 177.177 176.600 -0.028 0.000 1.013 289 E CA 0.537 56.917 56.400 -0.034 0.000 0.866 289 E CB 0.324 30.023 29.700 -0.002 0.000 0.832 289 E HN 0.422 nan 8.360 nan 0.000 0.500 290 D N -0.329 120.051 120.400 -0.033 0.000 2.422 290 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 290 D C 0.412 176.693 176.300 -0.032 0.000 1.047 290 D CA 0.391 54.374 54.000 -0.029 0.000 0.885 290 D CB 0.885 41.672 40.800 -0.022 0.000 1.035 290 D HN 0.014 nan 8.370 nan 0.000 0.502 291 A N 1.367 124.167 122.820 -0.033 0.000 3.234 291 A HA 0.290 4.610 4.320 -0.000 0.000 0.247 291 A C -1.909 175.662 177.584 -0.022 0.000 0.938 291 A CA -0.662 51.359 52.037 -0.026 0.000 1.039 291 A CB 0.697 19.692 19.000 -0.009 0.000 1.197 291 A HN -0.124 nan 8.150 nan 0.000 0.498 292 P HA -0.142 nan 4.420 nan 0.000 0.218 292 P C 0.463 177.762 177.300 -0.001 0.000 1.149 292 P CA 1.201 64.312 63.100 0.020 0.000 0.817 292 P CB 0.328 32.060 31.700 0.053 0.000 0.785 293 D N -0.202 120.173 120.400 -0.043 0.000 2.162 293 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 293 D C 1.964 178.074 176.300 -0.316 0.000 0.967 293 D CA 0.850 54.745 54.000 -0.175 0.000 0.840 293 D CB -0.157 40.630 40.800 -0.020 0.000 0.972 293 D HN 0.140 nan 8.370 nan 0.000 0.482 294 E N 0.733 120.827 120.200 -0.177 0.000 2.077 294 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 294 E C 2.258 178.787 176.600 -0.118 0.000 0.989 294 E CA 0.506 56.783 56.400 -0.205 0.000 0.800 294 E CB -0.252 29.398 29.700 -0.084 0.000 0.746 294 E HN 0.373 nan 8.360 nan 0.000 0.452 295 M N -0.185 119.420 119.600 0.008 0.000 2.065 295 M HA -0.120 4.360 4.480 -0.000 0.000 0.259 295 M C 2.370 178.715 176.300 0.074 0.000 1.069 295 M CA 1.868 57.233 55.300 0.109 0.000 1.110 295 M CB -0.720 31.945 32.600 0.109 0.000 1.328 295 M HN 0.157 nan 8.290 nan 0.000 0.405 296 G N 0.496 109.265 108.800 -0.053 0.000 2.446 296 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 296 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 296 G C 1.592 176.420 174.900 -0.121 0.000 1.168 296 G CA 1.006 46.064 45.100 -0.071 0.000 0.771 296 G HN 0.407 nan 8.290 nan 0.000 0.551 297 K N -0.787 119.413 120.400 -0.334 0.000 2.057 297 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 297 K C 2.269 178.831 176.600 -0.063 0.000 1.050 297 K CA 1.092 57.256 56.287 -0.205 0.000 0.935 297 K CB -0.276 32.036 32.500 -0.312 0.000 0.715 297 K HN 0.339 nan 8.250 nan 0.000 0.439 298 Y N 1.173 121.463 120.300 -0.016 0.000 2.145 298 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 298 Y C 2.066 178.010 175.900 0.074 0.000 1.145 298 Y CA 0.813 58.926 58.100 0.022 0.000 1.148 298 Y CB -0.407 38.045 38.460 -0.013 0.000 0.981 298 Y HN -0.017 nan 8.280 nan 0.000 0.507 299 I N -0.170 120.542 120.570 0.237 0.000 2.226 299 I HA -0.331 3.838 4.170 -0.000 0.000 0.245 299 I C 2.552 178.819 176.117 0.250 0.000 1.100 299 I CA 1.547 62.980 61.300 0.223 0.000 1.374 299 I CB -0.410 37.708 38.000 0.196 0.000 1.057 299 I HN 0.125 nan 8.210 nan 0.000 0.413 300 K N 0.940 121.458 120.400 0.197 0.000 2.032 300 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 300 K C 2.289 178.974 176.600 0.141 0.000 1.048 300 K CA 2.030 58.414 56.287 0.162 0.000 0.927 300 K CB -0.035 32.553 32.500 0.145 0.000 0.712 300 K HN 0.160 nan 8.250 nan 0.000 0.441 301 S N 0.504 116.296 115.700 0.152 0.000 2.382 301 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 301 S C 1.513 176.210 174.600 0.161 0.000 1.027 301 S CA 1.349 59.632 58.200 0.139 0.000 0.991 301 S CB -0.427 62.864 63.200 0.152 0.000 0.823 301 S HN 0.408 nan 8.310 nan 0.000 0.469 302 F N 2.528 122.521 119.950 0.072 0.000 2.075 302 F HA -0.132 4.394 4.527 -0.000 0.000 0.297 302 F C 2.153 177.972 175.800 0.031 0.000 1.113 302 F CA 1.114 59.145 58.000 0.050 0.000 1.218 302 F CB -0.680 38.349 39.000 0.049 0.000 0.984 302 F HN -0.043 nan 8.300 nan 0.000 0.472 303 V N 0.767 120.700 119.914 0.031 0.000 2.255 303 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 303 V C 2.327 178.349 176.094 -0.120 0.000 1.051 303 V CA 2.407 64.655 62.300 -0.087 0.000 1.018 303 V CB -0.834 31.013 31.823 0.039 0.000 0.641 303 V HN 0.369 nan 8.190 nan 0.000 0.445 304 E N -0.182 119.991 120.200 -0.045 0.000 2.070 304 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 304 E C 2.427 178.980 176.600 -0.078 0.000 1.004 304 E CA 1.788 58.161 56.400 -0.046 0.000 0.805 304 E CB -0.280 29.416 29.700 -0.007 0.000 0.744 304 E HN 0.527 nan 8.360 nan 0.000 0.451 305 R N 0.885 121.327 120.500 -0.096 0.000 2.081 305 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 305 R C 2.212 178.410 176.300 -0.170 0.000 1.131 305 R CA 1.321 57.356 56.100 -0.108 0.000 0.960 305 R CB -0.242 30.007 30.300 -0.085 0.000 0.856 305 R HN 0.020 nan 8.270 nan 0.000 0.436 306 V N 1.687 121.420 119.914 -0.302 0.000 2.343 306 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 306 V C 2.445 178.442 176.094 -0.162 0.000 1.051 306 V CA 1.758 63.881 62.300 -0.295 0.000 1.036 306 V CB -0.398 31.148 31.823 -0.460 0.000 0.654 306 V HN 0.346 nan 8.190 nan 0.000 0.451 307 L N -0.736 120.406 121.223 -0.134 0.000 2.027 307 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 307 L C 1.638 178.470 176.870 -0.064 0.000 1.074 307 L CA 0.997 55.787 54.840 -0.084 0.000 0.745 307 L CB -0.421 41.596 42.059 -0.071 0.000 0.898 307 L HN 0.222 nan 8.230 nan 0.000 0.433 308 K N 0.028 120.391 120.400 -0.062 0.000 2.156 308 K HA -0.032 4.288 4.320 -0.000 0.000 0.242 308 K C 0.759 177.328 176.600 -0.052 0.000 1.033 308 K CA 0.557 56.817 56.287 -0.046 0.000 0.878 308 K CB 0.405 32.882 32.500 -0.037 0.000 1.057 308 K HN 0.073 nan 8.250 nan 0.000 0.505 309 N N -0.975 117.703 118.700 -0.037 0.000 1.771 309 N HA -0.279 4.461 4.740 -0.000 0.000 0.215 309 N C -0.320 175.171 175.510 -0.031 0.000 0.901 309 N CA 1.936 54.965 53.050 -0.034 0.000 4.070 309 N CB -1.244 37.214 38.487 -0.048 0.000 0.698 309 N HN 0.778 nan 8.380 nan 0.000 0.274 310 E N 0.000 120.176 120.200 -0.040 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 310 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440